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

• ChemBase编号: 766733
• 分子式: C19H16N8O
• 平均质量: 372.38334
• 单一同位素质量: 372.14470717
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C19H16N8O/c28-19(13-6-2-1-5-12(13)18-23-25-26-24-18)27-10-8-14-16(22-11-21-14)17(27)15-7-3-4-9-20-15/h1-7,9,11,17H,8,10H2,(H,21,22)(H,23,24,25,26)
• InChIKey: YXXQKINAAXRKCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.150464
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8110817
• LogD (pH = 7.4): -0.6741782
• Log P: -0.7173358
• 摩尔折射率: 114.1475 cm^3
• 极化性: 38.409275 Å^3
• 极化表面积: 116.34 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: 6
• 质子供体: 2
• Log P: -0.41
• LOG S: -4.03
• 极化表面积: 116.34 Å^2
• 可自由旋转的化学键: 3