2-{[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methylpyrazine

• ChemBase编号: 328289
• 分子式: C18H18ClN5
• 平均质量: 339.82202
• 单一同位素质量: 339.12507328
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)Cc1nccnc1C
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1nccnc1C
• InChI: InChI=1S/C18H18ClN5/c1-12-16(21-8-7-20-12)10-24-9-6-15-17(11-24)23-18(22-15)13-2-4-14(19)5-3-13/h2-5,7-8H,6,9-11H2,1H3,(H,22,23)
• InChIKey: JUSOGQNASPOARQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.252824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37219673
• LogD (pH = 7.4): 1.6463281
• Log P: 1.7396178
• 摩尔折射率: 104.6053 cm^3
• 极化性: 36.91452 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.97
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3