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

• ChemBase编号: 732583
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ncccc1)C(=O)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)nc[nH]2)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H18N6O/c28-21(15-5-3-6-16(13-15)27-11-4-10-25-27)26-12-8-17-19(24-14-23-17)20(26)18-7-1-2-9-22-18/h1-7,9-11,13-14,20H,8,12H2,(H,23,24)
• InChIKey: KZOMNJAKGZWUIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.311947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4521443
• LogD (pH = 7.4): 1.8696747
• Log P: 1.8803272
• 摩尔折射率: 105.4632 cm^3
• 极化性: 40.127316 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -1.73
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3