2-{5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-3-methyl-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase编号: 402036
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: c1(n(nc(n1)C)c1c(C(=O)O)cccc1)[C@H]1N(S(=O)(=O)C)CCC1
• Canonical SMILES: Cc1nn(c(n1)[C@@H]1CCCN1S(=O)(=O)C)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H18N4O4S/c1-10-16-14(13-8-5-9-18(13)24(2,22)23)19(17-10)12-7-4-3-6-11(12)15(20)21/h3-4,6-7,13H,5,8-9H2,1-2H3,(H,20,21)/t13-/m0/s1
• InChIKey: DGONXMBOYYQOHY-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-3-methyl-1H-1,2,4-triazol-1-yl}benzoic acid
• IUPAC传统名: 2-{5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-3-methyl-1,2,4-triazol-1-yl}benzoic acid
• 别名: 2-{3-methyl-5-[(2S)-1-(methylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3558044
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1353402
• LogD (pH = 7.4): -2.4617128
• Log P: 0.998819
• 摩尔折射率: 88.5026 cm^3
• 极化性: 34.48514 Å^3
• 极化表面积: 105.39 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.72
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 3