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

• ChemBase编号: 670077
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: n1n(c(nc1C1CC1)CCNS(=O)(=O)C)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1nc(nc1CCNS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C16H22N4O2S/c1-11-4-7-14(10-12(11)2)20-15(8-9-17-23(3,21)22)18-16(19-20)13-5-6-13/h4,7,10,13,17H,5-6,8-9H2,1-3H3
• InChIKey: GSIXRMATOYQBKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.220017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5469122
• LogD (pH = 7.4): 2.546875
• Log P: 2.5469353
• 摩尔折射率: 91.2444 cm^3
• 极化性: 35.60466 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: 2.22
• LOG S: -3.53
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5