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

• ChemBase编号: 784985
• 分子式: C11H13ClN4O
• 平均质量: 252.70012
• 单一同位素质量: 252.07778874
• SMILES: n1(c(=O)[nH]nc1CNC)c1cc(c(cc1)C)Cl
• Canonical SMILES: CNCc1n[nH]c(=O)n1c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C11H13ClN4O/c1-7-3-4-8(5-9(7)12)16-10(6-13-2)14-15-11(16)17/h3-5,13H,6H2,1-2H3,(H,15,17)
• InChIKey: ULACCYQWBMHHSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.125657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27334964
• LogD (pH = 7.4): 1.4208076
• Log P: 1.7173376
• 摩尔折射率: 65.8202 cm^3
• 极化性: 25.21266 Å^3
• 极化表面积: 56.73 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: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.84
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3