5-methyl-3-(4-phenyl-1H-imidazol-5-yl)-1H-indole-2-carboxylic acid

• ChemBase编号: 819691
• 分子式: C19H15N3O2
• 平均质量: 317.3413
• 单一同位素质量: 317.11642674
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)c1c(nc[nH]1)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(c([nH]2)C(=O)O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C19H15N3O2/c1-11-7-8-14-13(9-11)15(18(22-14)19(23)24)17-16(20-10-21-17)12-5-3-2-4-6-12/h2-10,22H,1H3,(H,20,21)(H,23,24)
• InChIKey: QJHKEQSIRBFEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(4-phenyl-1H-imidazol-5-yl)-1H-indole-2-carboxylic acid
• IUPAC传统名: 5-methyl-3-(5-phenyl-3H-imidazol-4-yl)-1H-indole-2-carboxylic acid
• 别名: 5-methyl-3-(4-phenyl-1H-imidazol-5-yl)-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.348593
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.119793
• LogD (pH = 7.4): 0.6337422
• Log P: 2.4663985
• 摩尔折射率: 92.0521 cm^3
• 极化性: 38.45608 Å^3
• 极化表面积: 81.77 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: 3
• 质子供体: 3
• Log P: 4.67
• LOG S: -5.5
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3