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

• ChemBase编号: 849004
• 分子式: C14H17N5O4S
• 平均质量: 351.38088
• 单一同位素质量: 351.10012505
• SMILES: c1(nc(nn1CC(=O)O)c1ccncc1)[C@H]1N(S(=O)(=O)C)CCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1[C@@H]1CCCN1S(=O)(=O)C)c1ccncc1
• InChI: InChI=1S/C14H17N5O4S/c1-24(22,23)19-8-2-3-11(19)14-16-13(10-4-6-15-7-5-10)17-18(14)9-12(20)21/h4-7,11H,2-3,8-9H2,1H3,(H,20,21)/t11-/m0/s1
• InChIKey: WQNMOEKSXUGFDA-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6219697
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1924515
• LogD (pH = 7.4): -3.5400908
• Log P: -0.530466
• 摩尔折射率: 106.5025 cm^3
• 极化性: 33.738487 Å^3
• 极化表面积: 118.28 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: 7
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.68
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 4