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N-[1-(7-{[3-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]pyridine-3-carboxamide
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ChemBase ID:
320938
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Molecular Formular:
C23H28N6O3
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Molecular Mass:
436.50682
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Monoisotopic Mass:
436.22228879
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SMILES and InChIs
SMILES:
c1(n2c(nn1)CCN(Cc1cc(OCCO)ccc1)CC2)C(NC(=O)c1cnccc1)C
Canonical SMILES:
OCCOc1cccc(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)C
InChI:
InChI=1S/C23H28N6O3/c1-17(25-23(31)19-5-3-8-24-15-19)22-27-26-21-7-9-28(10-11-29(21)22)16-18-4-2-6-20(14-18)32-13-12-30/h2-6,8,14-15,17,30H,7,9-13,16H2,1H3,(H,25,31)
InChIKey:
FFQFRZBMWRGGTP-UHFFFAOYSA-N
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Cite this record
CBID:320938 http://www.chembase.cn/molecule-320938.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[1-(7-{[3-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]pyridine-3-carboxamide
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IUPAC Traditional name
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N-[1-(7-{[3-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]pyridine-3-carboxamide
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Synonyms
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N-(1-{7-[3-(2-hydroxyethoxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)nicotinamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.770445
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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-2.0946531
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LogD (pH = 7.4)
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-0.33653596
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Log P
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0.29779878
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Molar Refractivity
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122.3456 cm3
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Polarizability
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45.91153 Å3
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Polar Surface Area
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105.4 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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8
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H Donor
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2
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Log P
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-0.11
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LOG S
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-3.71
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Polar Surface Area
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105.4 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent