7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 356021
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: n12c(nnc1CCN(C(=O)C1c3nc[nH]c3CCN1)CC2)c1ccccc1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C19H21N7O/c27-19(17-16-14(6-8-20-17)21-12-22-16)25-9-7-15-23-24-18(26(15)11-10-25)13-4-2-1-3-5-13/h1-5,12,17,20H,6-11H2,(H,21,22)
• InChIKey: HSWAKCPWKGJSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-phenyl-7-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888797
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3753438
• LogD (pH = 7.4): -0.21265471
• Log P: -0.10683578
• Molar Refractivity: 112.4711 cm^3
• Polarizability: 38.869957 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.28
• LOG S: -2.92
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 2