2-{1-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 383454
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)C(=O)c1cc(nn1C)c1cccs1
• InChI: InChI=1S/C20H19N3O3S/c1-22-17(11-16(21-22)18-7-4-10-27-18)19(24)23-9-8-13(12-23)14-5-2-3-6-15(14)20(25)26/h2-7,10-11,13H,8-9,12H2,1H3,(H,25,26)
• InChIKey: ZPQYBPMEWYBHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[2-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-(1-{[1-methyl-3-(2-thienyl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8785214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3649492
• LogD (pH = 7.4): -0.23313992
• Log P: 2.9914804
• 摩尔折射率: 114.7286 cm^3
• 极化性: 39.91757 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 1.63
• LOG S: -3.37
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4