4-(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: 754734
• 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)c1ccncc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C22H22N6/c1-16-4-2-3-5-20(16)28-14-17(12-26-28)13-27-11-8-19-21(25-15-24-19)22(27)18-6-9-23-10-7-18/h2-7,9-10,12,14-15,22H,8,11,13H2,1H3,(H,24,25)
• InChIKey: YWJJODXLKKNLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(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: 4-(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-4-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6891468
• LogD (pH = 7.4): 2.5910628
• Log P: 2.6513026
• 摩尔折射率: 110.5473 cm^3
• 极化性: 42.366333 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: 1.3
• LOG S: -1.71
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4