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

• ChemBase编号: 480919
• 分子式: C22H21ClN6
• 平均质量: 404.89534
• 单一同位素质量: 404.15162238
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1C(c2c(nc[nH]2)CC1)c1cnccc1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCc2c(C1c1cccnc1)[nH]cn2)C
• InChI: InChI=1S/C22H21ClN6/c1-28-12-17(20(27-28)15-4-2-6-18(23)10-15)13-29-9-7-19-21(26-14-25-19)22(29)16-5-3-8-24-11-16/h2-6,8,10-12,14,22H,7,9,13H2,1H3,(H,25,26)
• InChIKey: TWOKSIYHIKZLTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.550658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1136255
• LogD (pH = 7.4): 3.0945756
• Log P: 3.141907
• 摩尔折射率: 125.3757 cm^3
• 极化性: 44.892796 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.22
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4