4-(2,4-dimethylphenyl)-3-[(methylamino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 819068
• 分子式: C12H16N4O
• 平均质量: 232.28164
• 单一同位素质量: 232.13241115
• SMILES: n1(c(=O)[nH]nc1CNC)c1c(cc(cc1)C)C
• Canonical SMILES: CNCc1n[nH]c(=O)n1c1ccc(cc1C)C
• InChI: InChI=1S/C12H16N4O/c1-8-4-5-10(9(2)6-8)16-11(7-13-3)14-15-12(16)17/h4-6,13H,7H2,1-3H3,(H,15,17)
• InChIKey: VPOIAQUFKHITGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethylphenyl)-3-[(methylamino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2,4-dimethylphenyl)-5-[(methylamino)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(2,4-dimethylphenyl)-5-[(methylamino)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.12663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3840503
• LogD (pH = 7.4): 1.3144841
• Log P: 1.6183134
• 摩尔折射率: 66.0566 cm^3
• 极化性: 25.076527 Å^3
• 极化表面积: 56.73 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: 2
• Log P: 1.89
• LOG S: -2.51
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3