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N-{[7-(3-methylthiophene-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}cyclopropanecarboxamide
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ChemBase ID:
322688
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Molecular Formular:
C17H21N5O2S
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Molecular Mass:
359.44594
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Monoisotopic Mass:
359.14159594
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SMILES and InChIs
SMILES:
n12c(nnc1CCN(C(=O)c1c(ccs1)C)CC2)CNC(=O)C1CC1
Canonical SMILES:
O=C(C1CC1)NCc1nnc2n1CCN(CC2)C(=O)c1sccc1C
InChI:
InChI=1S/C17H21N5O2S/c1-11-5-9-25-15(11)17(24)21-6-4-13-19-20-14(22(13)8-7-21)10-18-16(23)12-2-3-12/h5,9,12H,2-4,6-8,10H2,1H3,(H,18,23)
InChIKey:
FJKXUVBDZYJOPG-UHFFFAOYSA-N
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Cite this record
CBID:322688 http://www.chembase.cn/molecule-322688.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[7-(3-methylthiophene-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}cyclopropanecarboxamide
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IUPAC Traditional name
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N-{[7-(3-methylthiophene-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}cyclopropanecarboxamide
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Synonyms
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N-({7-[(3-methyl-2-thienyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)cyclopropanecarboxamide
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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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12.778942
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.50294447
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LogD (pH = 7.4)
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0.5029982
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Log P
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0.50300044
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Molar Refractivity
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96.242 cm3
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Polarizability
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35.527775 Å3
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Polar Surface Area
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80.12 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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-0.97
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LOG S
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-3.89
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Polar Surface Area
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80.12 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent