4-[(1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 354879
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H20N4O3S/c1-11-18-17(20-19-11)25-10-15(22)21-7-6-13(9-21)8-12-2-4-14(5-3-12)16(23)24/h2-5,13H,6-10H2,1H3,(H,23,24)(H,18,19,20)
• InChIKey: BSUYBMXJDWCKQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.068295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81422573
• LogD (pH = 7.4): -0.93098587
• Log P: 2.259689
• 摩尔折射率: 97.5887 cm^3
• 极化性: 36.42569 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.83
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 6