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

• ChemBase编号: 334728
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: n1(c(nc(n1)C)CCNS(=O)(=O)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1nn(c(n1)CCNS(=O)(=O)C)c1cccc2c1cccc2
• InChI: InChI=1S/C16H18N4O2S/c1-12-18-16(10-11-17-23(2,21)22)20(19-12)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,17H,10-11H2,1-2H3
• InChIKey: NHXCXOFTNYWVLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2214775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8329611
• LogD (pH = 7.4): 1.832934
• Log P: 1.8329943
• 摩尔折射率: 90.213 cm^3
• 极化性: 36.61893 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.32
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4