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

• ChemBase编号: 457769
• 分子式: C22H20N6
• 平均质量: 368.4344
• 单一同位素质量: 368.17494467
• SMILES: c1(c2c(ncn2CCc2c[nH]nc2)c2ccccc2)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c2ccccc2nc1c1n(CCc2c[nH]nc2)cnc1c1ccccc1
• InChI: InChI=1S/C22H20N6/c1-27-19-10-6-5-9-18(19)26-22(27)21-20(17-7-3-2-4-8-17)23-15-28(21)12-11-16-13-24-25-14-16/h2-10,13-15H,11-12H2,1H3,(H,24,25)
• InChIKey: QFDDBTZCUCBBIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8030324
• LogD (pH = 7.4): 3.8824334
• Log P: 3.8835516
• 摩尔折射率: 120.515 cm^3
• 极化性: 44.47349 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.67
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5