2-{5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase编号: 788051
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: N1(C(=O)c2c(c3ncn[nH]3)cccc2)C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ncn1)N1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C20H17N7O/c28-20(14-6-2-1-5-13(14)19-24-12-25-26-19)27-10-8-15-17(23-11-22-15)18(27)16-7-3-4-9-21-16/h1-7,9,11-12,18H,8,10H2,(H,22,23)(H,24,25,26)
• InChIKey: OQTLMCHMWAFTDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• IUPAC传统名: 2-{5-[2-(2H-1,2,4-triazol-3-yl)benzoyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• 别名: 4-(2-pyridinyl)-5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.124379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73527086
• LogD (pH = 7.4): 1.2164329
• Log P: 1.3096179
• 摩尔折射率: 114.7484 cm^3
• 极化性: 39.25289 Å^3
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -4.19
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 3