2-{5-[2-(benzenesulfonyl)ethyl]-3-cyclopentyl-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 671210
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: n1c(nn(c1CCS(=O)(=O)c1ccccc1)CC(=O)O)C1CCCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCS(=O)(=O)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C17H21N3O4S/c21-16(22)12-20-15(18-17(19-20)13-6-4-5-7-13)10-11-25(23,24)14-8-2-1-3-9-14/h1-3,8-9,13H,4-7,10-12H2,(H,21,22)
• InChIKey: GFXVDTMSDFONCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(benzenesulfonyl)ethyl]-3-cyclopentyl-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[2-(benzenesulfonyl)ethyl]-3-cyclopentyl-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-cyclopentyl-5-[2-(phenylsulfonyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2039337
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.029838784
• LogD (pH = 7.4): -1.1765182
• Log P: 2.166842
• 摩尔折射率: 104.0053 cm^3
• 极化性: 36.330215 Å^3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.82
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 7