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

• ChemBase编号: 582570
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n1c(n(nc1C1CCCC1)CCc1ccccc1)C(NS(=O)(=O)C)C
• Canonical SMILES: CC(c1nc(nn1CCc1ccccc1)C1CCCC1)NS(=O)(=O)C
• InChI: InChI=1S/C18H26N4O2S/c1-14(21-25(2,23)24)18-19-17(16-10-6-7-11-16)20-22(18)13-12-15-8-4-3-5-9-15/h3-5,8-9,14,16,21H,6-7,10-13H2,1-2H3
• InChIKey: YJEKKJSOUYDXLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.342287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0700524
• LogD (pH = 7.4): 3.0696266
• Log P: 3.07008
• 摩尔折射率: 110.0678 cm^3
• 极化性: 38.616394 Å^3
• 极化表面积: 76.88 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.11
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6