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编号: 356021
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3753438
• LogD (pH = 7.4): -0.21265471
• Log P: -0.10683578
• 摩尔折射率: 112.4711 cm^3
• 极化性: 38.869957 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.92
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 2