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

• ChemBase编号: 514814
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c12C(N(Cc3cn(nc3)c3c(C)cccc3)CCc1[nH]cn2)c1ncccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)CN1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C22H22N6/c1-16-6-2-3-8-20(16)28-14-17(12-26-28)13-27-11-9-18-21(25-15-24-18)22(27)19-7-4-5-10-23-19/h2-8,10,12,14-15,22H,9,11,13H2,1H3,(H,24,25)
• InChIKey: TXGYXICCSLXMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC传统名: 2-(5-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• 别名: 5-{[1-(2-methylphenyl)-1H-pyrazol-4-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: 12.9194765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2192643
• LogD (pH = 7.4): 2.9911537
• Log P: 3.037153
• 摩尔折射率: 110.1753 cm^3
• 极化性: 42.367588 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: 1.29
• LOG S: -1.7
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4