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

• ChemBase编号: 580054
• 分子式: C23H21N5
• 平均质量: 367.44634
• 单一同位素质量: 367.1796957
• SMILES: c1(c2c(ncn2CCc2nc[nH]c2)c2ccccc2)n(c2c(c1)cccc2)C
• Canonical SMILES: Cn1c2ccccc2cc1c1n(CCc2c[nH]cn2)cnc1c1ccccc1
• InChI: InChI=1S/C23H21N5/c1-27-20-10-6-5-9-18(20)13-21(27)23-22(17-7-3-2-4-8-17)26-16-28(23)12-11-19-14-24-15-25-19/h2-10,13-16H,11-12H2,1H3,(H,24,25)
• InChIKey: AFULMNBNMPOQCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434215
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8276377
• LogD (pH = 7.4): 3.7724042
• Log P: 3.845681
• 摩尔折射率: 111.2927 cm^3
• 极化性: 46.1314 Å^3
• 极化表面积: 51.43 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: 2
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.29
• 极化表面积: 51.43 Å^2
• 可自由旋转的化学键: 5