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

• ChemBase编号: 358312
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H23N3O4S/c1-12-17(13(2)20(3)19-12)26(24,25)21-8-7-15(11-21)9-14-5-4-6-16(10-14)18(22)23/h4-6,10,15H,7-9,11H2,1-3H3,(H,22,23)
• InChIKey: BYHPQQJHERUROC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-{[1-(trimethylpyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 3-({1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0485024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32542092
• LogD (pH = 7.4): -1.3407131
• Log P: 1.7921461
• 摩尔折射率: 110.6187 cm^3
• 极化性: 38.16152 Å^3
• 极化表面积: 92.5 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: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.35
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4