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

• ChemBase编号: 372479
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(ccc1)C)C(NS(=O)(=O)C)C
• Canonical SMILES: CC(Cc1nn(c(n1)C(NS(=O)(=O)C)C)c1cccc(c1)C)C
• InChI: InChI=1S/C16H24N4O2S/c1-11(2)9-15-17-16(13(4)19-23(5,21)22)20(18-15)14-8-6-7-12(3)10-14/h6-8,10-11,13,19H,9H2,1-5H3
• InChIKey: ZLTYAJXHGHFFDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.301761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0427697
• LogD (pH = 7.4): 3.0422893
• Log P: 3.0427866
• 摩尔折射率: 92.375 cm^3
• 极化性: 36.406006 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: 2.9
• LOG S: -4.13
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5