5-{[2-(1H-indol-1-yl)ethyl](methyl)carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 748009
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1[nH]cnc1C(=O)O)CCn1ccc2c1cccc2
• InChI: InChI=1S/C16H16N4O3/c1-19(15(21)13-14(16(22)23)18-10-17-13)8-9-20-7-6-11-4-2-3-5-12(11)20/h2-7,10H,8-9H2,1H3,(H,17,18)(H,22,23)
• InChIKey: URYPLLSKONPZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(1H-indol-1-yl)ethyl](methyl)carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[2-(indol-1-yl)ethyl](methyl)carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-{[[2-(1H-indol-1-yl)ethyl](methyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3284774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4739656
• LogD (pH = 7.4): -1.875023
• Log P: 0.8367745
• 摩尔折射率: 84.7185 cm^3
• 极化性: 32.64784 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.79
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5