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N-[(7-{[4-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine-4-carboxamide
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ChemBase ID:
398982
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Molecular Formular:
C21H21F3N6O2
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Molecular Mass:
446.4256496
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Monoisotopic Mass:
446.1678086
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SMILES and InChIs
SMILES:
n12c(nnc1CCN(CC2)Cc1ccc(OC(F)(F)F)cc1)CNC(=O)c1ccncc1
Canonical SMILES:
O=C(c1ccncc1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(F)(F)F
InChI:
InChI=1S/C21H21F3N6O2/c22-21(23,24)32-17-3-1-15(2-4-17)14-29-10-7-18-27-28-19(30(18)12-11-29)13-26-20(31)16-5-8-25-9-6-16/h1-6,8-9H,7,10-14H2,(H,26,31)
InChIKey:
NZWKLSOQWBVJFH-UHFFFAOYSA-N
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Cite this record
CBID:398982 http://www.chembase.cn/molecule-398982.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(7-{[4-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine-4-carboxamide
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IUPAC Traditional name
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N-[(7-{[4-(trifluoromethoxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine-4-carboxamide
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Synonyms
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N-({7-[4-(trifluoromethoxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)isonicotinamide
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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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14.010132
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-0.4694659
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LogD (pH = 7.4)
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1.2987133
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Log P
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2.0079193
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Molar Refractivity
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108.1665 cm3
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Polarizability
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40.92392 Å3
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Polar Surface Area
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85.17 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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1.55
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LOG S
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-4.39
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Polar Surface Area
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85.17 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent