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

• ChemBase编号: 496382
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n1(nc(nc1CCNS(=O)(=O)C)C1CCCC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1nc(nc1CCNS(=O)(=O)C)C1CCCC1
• InChI: InChI=1S/C17H24N4O2S/c1-13-7-3-6-10-15(13)21-16(11-12-18-24(2,22)23)19-17(20-21)14-8-4-5-9-14/h3,6-7,10,14,18H,4-5,8-9,11-12H2,1-2H3
• InChIKey: QTEKRZDHRMLLRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.219899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8875837
• LogD (pH = 7.4): 2.8875465
• Log P: 2.8876069
• 摩尔折射率: 95.4052 cm^3
• 极化性: 37.521236 Å^3
• 极化表面积: 76.88 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.24
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5