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3-phenyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
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ChemBase ID:
340538
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Molecular Formular:
C19H21N7O
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Molecular Mass:
363.41634
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Monoisotopic Mass:
363.18075833
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SMILES and InChIs
SMILES:
c12c(n[nH]c2CCN(C(=O)C2c3n(nnn3)CCCC2)C1)c1ccccc1
Canonical SMILES:
O=C(C1CCCCn2c1nnn2)N1CCc2c(C1)c(n[nH]2)c1ccccc1
InChI:
InChI=1S/C19H21N7O/c27-19(14-8-4-5-10-26-18(14)22-23-24-26)25-11-9-16-15(12-25)17(21-20-16)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,20,21)
InChIKey:
UJRGVYATGCBANW-UHFFFAOYSA-N
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Cite this record
CBID:340538 http://www.chembase.cn/molecule-340538.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-phenyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
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IUPAC Traditional name
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3-phenyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
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Synonyms
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9-[(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine
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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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14.066811
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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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LogD (pH = 5.5)
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1.7598331
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LogD (pH = 7.4)
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1.7599248
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Log P
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1.7599261
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Molar Refractivity
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114.3416 cm3
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Polarizability
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38.98099 Å3
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Polar Surface Area
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92.59 Å2
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Rotatable Bonds
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2
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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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1.17
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LOG S
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-2.85
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Polar Surface Area
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92.59 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent