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

• ChemBase编号: 507045
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c12C(N(Cc3cc(Cn4nccc4)ccc3)CCc1[nH]cn2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1nc[nH]2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H22N6/c1-2-9-23-20(7-1)22-21-19(24-16-25-21)8-12-27(22)14-17-5-3-6-18(13-17)15-28-11-4-10-26-28/h1-7,9-11,13,16,22H,8,12,14-15H2,(H,24,25)
• InChIKey: FCPYMXVFLPHVOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9194765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7482123
• LogD (pH = 7.4): 2.54218
• Log P: 2.5902462
• 摩尔折射率: 120.2884 cm^3
• 极化性: 41.67602 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.02
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5