4-{[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 315423
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)N(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N(Cc1ccncc1)CCCn1ccnc1)C)C(=O)O
• InChI: InChI=1S/C20H23N5O3/c1-14-17(15(2)23-18(14)20(27)28)19(26)25(12-16-4-6-21-7-5-16)10-3-9-24-11-8-22-13-24/h4-8,11,13,23H,3,9-10,12H2,1-2H3,(H,27,28)
• InChIKey: XLXMXVOXAKLCDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 4-{[3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• 别名: 4-{[[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4644222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17134023
• LogD (pH = 7.4): -0.4041723
• Log P: 0.19701685
• 摩尔折射率: 106.2748 cm^3
• 极化性: 39.235886 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.23
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 8