2-{[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 676666
• 分子式: C21H17ClN6
• 平均质量: 388.85288
• 单一同位素质量: 388.12032225
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nc3c([nH]2)cccc3)c(cn(n1)C)Cl
• Canonical SMILES: Cn1nc(c(c1)Cl)c1n(cnc1c1ccccc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H17ClN6/c1-27-11-15(22)20(26-27)21-19(14-7-3-2-4-8-14)23-13-28(21)12-18-24-16-9-5-6-10-17(16)25-18/h2-11,13H,12H2,1H3,(H,24,25)
• InChIKey: CZIJBTJETDUALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[5-(4-chloro-1-methylpyrazol-3-yl)-4-phenylimidazol-1-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-{[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.035331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.782864
• LogD (pH = 7.4): 4.1724105
• Log P: 4.180407
• 摩尔折射率: 119.8737 cm^3
• 极化性: 45.254704 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.29
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4