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

• ChemBase编号: 576994
• 分子式: C10H10Cl2N4O
• 平均质量: 273.1186
• 单一同位素质量: 272.02316632
• SMILES: n1(c2c(c(Cl)ccc2)Cl)c(=O)[nH]nc1CNC
• Canonical SMILES: CNCc1n[nH]c(=O)n1c1cccc(c1Cl)Cl
• InChI: InChI=1S/C10H10Cl2N4O/c1-13-5-8-14-15-10(17)16(8)7-4-2-3-6(11)9(7)12/h2-4,13H,5H2,1H3,(H,15,17)
• InChIKey: ATTTZHBLAUPCJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1349917
• LogD (pH = 7.4): 1.547408
• Log P: 1.8263606
• 摩尔折射率: 65.5838 cm^3
• 极化性: 25.432695 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: 2.2
• LOG S: -3.07
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3