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

• ChemBase编号: 392207
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(c2n(cnc2c2ccccc2)CC(=O)N)c([nH]c2c1cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(c([nH]2)C(=O)O)c1n(cnc1c1ccccc1)CC(=O)N
• InChI: InChI=1S/C21H18N4O3/c1-12-7-8-15-14(9-12)17(19(24-15)21(27)28)20-18(13-5-3-2-4-6-13)23-11-25(20)10-16(22)26/h2-9,11,24H,10H2,1H3,(H2,22,26)(H,27,28)
• InChIKey: XFIIQRZIMFFTJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3418763
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.934008
• LogD (pH = 7.4): -0.58119285
• Log P: 1.3920404
• 摩尔折射率: 104.8556 cm^3
• 极化性: 43.274845 Å^3
• 极化表面积: 114.0 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: 3
• Log P: 3.31
• LOG S: -4.76
• 极化表面积: 114.0 Å^2
• 可自由旋转的化学键: 5