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

• ChemBase编号: 434016
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H19N3O4S/c1-18-10-15(17-11-18)24(22,23)19-6-5-13(9-19)7-12-3-2-4-14(8-12)16(20)21/h2-4,8,10-11,13H,5-7,9H2,1H3,(H,20,21)
• InChIKey: QXQLDYLGDUUCGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0670977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26676086
• LogD (pH = 7.4): -1.3991994
• Log P: 1.5162066
• 摩尔折射率: 90.1391 cm^3
• 极化性: 34.661125 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: 1.11
• LOG S: -2.7
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4