4-({1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 428782
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H21N3O4S/c1-2-19-12-16(10-18-19)25(23,24)20-8-7-14(11-20)9-13-3-5-15(6-4-13)17(21)22/h3-6,10,12,14H,2,7-9,11H2,1H3,(H,21,22)
• InChIKey: KRIHIWMDPIUGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-{[1-(1-ethylpyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-({1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.068041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37367782
• LogD (pH = 7.4): -1.3007727
• Log P: 1.8180226
• 摩尔折射率: 105.6261 cm^3
• 极化性: 36.4816 Å^3
• 极化表面积: 92.5 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.92
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5