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

• ChemBase编号: 572747
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ncccc1)Cc1n(ncc1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1nc[nH]2)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C21H20N6/c1-2-6-16(7-3-1)27-17(9-12-25-27)14-26-13-10-18-20(24-15-23-18)21(26)19-8-4-5-11-22-19/h1-9,11-12,15,21H,10,13-14H2,(H,23,24)
• InChIKey: RDQYEZAWLMINCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.91946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.669557
• LogD (pH = 7.4): 2.4012303
• Log P: 2.4437327
• 摩尔折射率: 105.0116 cm^3
• 极化性: 40.602448 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -0.2
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4