2,4-dimethyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 446955
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c(c(c([nH]1)C)C(=O)O)C)C(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(c1[nH]c(c(c1C)C(=O)O)C)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C17H20N4O3/c1-11-14(17(23)24)12(2)19-15(11)16(22)21-9-7-20(8-10-21)13-3-5-18-6-4-13/h3-6,19H,7-10H2,1-2H3,(H,23,24)
• InChIKey: YSDZKUPRKUHRLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 2,4-dimethyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylic acid
• 别名: 2,4-dimethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]-1H-pyrrole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1534367
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.051416755
• LogD (pH = 7.4): -0.07373378
• Log P: -0.0529323
• 摩尔折射率: 91.4049 cm^3
• 极化性: 33.251972 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.63
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3