4-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-1-methylimidazolidin-2-one

• ChemBase编号: 488925
• 分子式: C11H19N5O
• 平均质量: 237.30146
• 单一同位素质量: 237.15896025
• SMILES: c1(n(nc(n1)C)C(C)(C)C)C1NC(=O)N(C1)C
• Canonical SMILES: O=C1NC(CN1C)c1nc(nn1C(C)(C)C)C
• InChI: InChI=1S/C11H19N5O/c1-7-12-9(16(14-7)11(2,3)4)8-6-15(5)10(17)13-8/h8H,6H2,1-5H3,(H,13,17)
• InChIKey: JBKZEJNRTKHMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-1-methylimidazolidin-2-one
• IUPAC传统名: 4-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-1-methylimidazolidin-2-one
• 别名: 4-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-1-methylimidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.369967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47807243
• LogD (pH = 7.4): 0.4780993
• Log P: 0.47810006
• 摩尔折射率: 76.0561 cm^3
• 极化性: 24.323627 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.48
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2