5-[(2-methoxyethyl)(pyridin-3-ylmethyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 500625
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(c(c(c([nH]1)C)C(=O)O)C)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c(c(c1C)C(=O)O)C)Cc1cccnc1
• InChI: InChI=1S/C17H21N3O4/c1-11-14(17(22)23)12(2)19-15(11)16(21)20(7-8-24-3)10-13-5-4-6-18-9-13/h4-6,9,19H,7-8,10H2,1-3H3,(H,22,23)
• InChIKey: NPKJZEJNCVFYQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1440382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7395639
• LogD (pH = 7.4): -2.1916301
• Log P: -0.028854301
• 摩尔折射率: 90.5124 cm^3
• 极化性: 33.538235 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -1.44
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 7