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

• ChemBase编号: 395397
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: n1(c(nc(n1)CC(C)C)C(NS(=O)(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1C(NS(=O)(=O)C)C)CC(C)C
• InChI: InChI=1S/C16H24N4O3S/c1-11(2)10-15-17-16(12(3)19-24(5,21)22)20(18-15)13-8-6-7-9-14(13)23-4/h6-9,11-12,19H,10H2,1-5H3
• InChIKey: CNPJDMFWAPKTCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.295419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3468792
• LogD (pH = 7.4): 2.346391
• Log P: 2.3468957
• 摩尔折射率: 93.797 cm^3
• 极化性: 37.178368 Å^3
• 极化表面积: 86.11 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.87
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6