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

• ChemBase编号: 699154
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: S(=O)(=O)(N(CCc1nc(n[nH]1)CCc1ccccc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C14H20N4O2S/c1-18(21(2,19)20)11-10-14-15-13(16-17-14)9-8-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,15,16,17)
• InChIKey: MHOZCSVXHWNORA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.070359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6066915
• LogD (pH = 7.4): 1.5979849
• Log P: 1.606905
• 摩尔折射率: 83.3081 cm^3
• 极化性: 32.072475 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.84
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6