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

• ChemBase编号: 333646
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c1(c2c(ncn2CCc2nnn[nH]2)c2ccccc2)[nH]c2c(c1C)cccc2
• Canonical SMILES: Cc1c2ccccc2[nH]c1c1n(CCc2nnn[nH]2)cnc1c1ccccc1
• InChI: InChI=1S/C21H19N7/c1-14-16-9-5-6-10-17(16)23-19(14)21-20(15-7-3-2-4-8-15)22-13-28(21)12-11-18-24-26-27-25-18/h2-10,13,23H,11-12H2,1H3,(H,24,25,26,27)
• InChIKey: HYQBNWNSSDUIBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.186226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.838518
• LogD (pH = 7.4): 1.9524403
• Log P: 2.9310975
• 摩尔折射率: 110.5922 cm^3
• 极化性: 44.270016 Å^3
• 极化表面积: 88.07 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: 2
• Log P: 2.75
• LOG S: -4.25
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5