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

• ChemBase编号: 644546
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c1(c2c(ncn2CCc2n(cnn2)C)c2ccccc2)[nH]c2c(c1C)cccc2
• Canonical SMILES: Cn1cnnc1CCn1cnc(c1c1[nH]c2c(c1C)cccc2)c1ccccc1
• InChI: InChI=1S/C23H22N6/c1-16-18-10-6-7-11-19(18)26-21(16)23-22(17-8-4-3-5-9-17)24-14-29(23)13-12-20-27-25-15-28(20)2/h3-11,14-15,26H,12-13H2,1-2H3
• InChIKey: NMYGPVXIIGXSSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.537117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1917272
• LogD (pH = 7.4): 3.3870103
• Log P: 3.3903453
• 摩尔折射率: 116.3993 cm^3
• 极化性: 46.95308 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: 2.62
• LOG S: -4.23
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5