1-methyl-5-(1-methyl-4-phenyl-1H-imidazol-5-yl)-1H-indole

• ChemBase编号: 601332
• 分子式: C19H17N3
• 平均质量: 287.35838
• 单一同位素质量: 287.14224756
• SMILES: n1c(c(n(c1)C)c1cc2c(n(cc2)C)cc1)c1ccccc1
• Canonical SMILES: Cn1cnc(c1c1ccc2c(c1)ccn2C)c1ccccc1
• InChI: InChI=1S/C19H17N3/c1-21-11-10-15-12-16(8-9-17(15)21)19-18(20-13-22(19)2)14-6-4-3-5-7-14/h3-13H,1-2H3
• InChIKey: SPSRXLNLDPTAQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(1-methyl-4-phenyl-1H-imidazol-5-yl)-1H-indole
• IUPAC传统名: 1-methyl-5-(3-methyl-5-phenylimidazol-4-yl)indole
• 别名: 1-methyl-5-(1-methyl-4-phenyl-1H-imidazol-5-yl)-1H-indole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7488916
• LogD (pH = 7.4): 3.996561
• Log P: 4.001192
• 摩尔折射率: 89.6706 cm^3
• 极化性: 38.06859 Å^3
• 极化表面积: 22.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 5.05
• LOG S: -5.61
• 极化表面积: 22.75 Å^2
• 可自由旋转的化学键: 2