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

• ChemBase编号: 563186
• 分子式: C12H22N4O
• 平均质量: 238.32928
• 单一同位素质量: 238.17936134
• SMILES: n1(c(nc(n1)C)CNC(=O)C(C)C)C(C)(C)C
• Canonical SMILES: O=C(C(C)C)NCc1nc(nn1C(C)(C)C)C
• InChI: InChI=1S/C12H22N4O/c1-8(2)11(17)13-7-10-14-9(3)15-16(10)12(4,5)6/h8H,7H2,1-6H3,(H,13,17)
• InChIKey: PASZLCXJNINCJF-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]-2-methylpropanamide
• IUPAC传统名: N-[(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropanamide
• 别名: N-[(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)methyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.534112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4618286
• LogD (pH = 7.4): 1.4618628
• Log P: 1.4618635
• 摩尔折射率: 79.0111 cm^3
• 极化性: 25.725826 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.47
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4