N-{[4-(cyclohexylmethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 764888
• 分子式: C12H22N4O3S
• 平均质量: 302.39308
• 单一同位素质量: 302.14126158
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)CC1CCCCC1
• Canonical SMILES: CN(S(=O)(=O)C)Cc1n[nH]c(=O)n1CC1CCCCC1
• InChI: InChI=1S/C12H22N4O3S/c1-15(20(2,18)19)9-11-13-14-12(17)16(11)8-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,14,17)
• InChIKey: ANLAJHNZGKIWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclohexylmethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-{[4-(cyclohexylmethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.867952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39151534
• LogD (pH = 7.4): 0.39016768
• Log P: 0.39153257
• 摩尔折射率: 75.1085 cm^3
• 极化性: 29.857557 Å^3
• 极化表面积: 82.08 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: 1.17
• LOG S: -2.4
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 4