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

• ChemBase ID: 340538
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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
• IUPAC Traditional name: 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
• Synonyms: 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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066811
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7598331
• LogD (pH = 7.4): 1.7599248
• Log P: 1.7599261
• Molar Refractivity: 114.3416 cm^3
• Polarizability: 38.98099 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -2.85
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 2