N-[(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)methyl]methanesulfonamide

• ChemBase编号: 560457
• 分子式: C9H18N4O2S
• 平均质量: 246.32982
• 单一同位素质量: 246.11504684
• SMILES: c1(n(nc(n1)C)C(C)(C)C)CNS(=O)(=O)C
• Canonical SMILES: Cc1nn(c(n1)CNS(=O)(=O)C)C(C)(C)C
• InChI: InChI=1S/C9H18N4O2S/c1-7-11-8(6-10-16(5,14)15)13(12-7)9(2,3)4/h10H,6H2,1-5H3
• InChIKey: LRIOKEYJNIYZKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.135861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.095055394
• LogD (pH = 7.4): -0.09574155
• Log P: -0.09501268
• 摩尔折射率: 73.4107 cm^3
• 极化性: 24.370996 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.17
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 3