N-{1-[3-cyclopentyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 731785
• 分子式: C12H22N4O3S
• 平均质量: 302.39308
• 单一同位素质量: 302.14126158
• SMILES: n1c(n(nc1C1CCCC1)CCO)C(NS(=O)(=O)C)C
• Canonical SMILES: OCCn1nc(nc1C(NS(=O)(=O)C)C)C1CCCC1
• InChI: InChI=1S/C12H22N4O3S/c1-9(15-20(2,18)19)12-13-11(10-5-3-4-6-10)14-16(12)7-8-17/h9-10,15,17H,3-8H2,1-2H3
• InChIKey: KLOSUXWQATWTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-cyclopentyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{1-[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]ethyl}methanesulfonamide
• 别名: N-{1-[3-cyclopentyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.337666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37796757
• LogD (pH = 7.4): 0.3775363
• Log P: 0.37799442
• 摩尔折射率: 86.9925 cm^3
• 极化性: 29.81093 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.57
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5