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

• ChemBase编号: 851355
• 分子式: C10H10Cl2N4O
• 平均质量: 273.1186
• 单一同位素质量: 272.02316632
• SMILES: n1(c(=O)[nH]nc1CNC)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: CNCc1n[nH]c(=O)n1c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C10H10Cl2N4O/c1-13-5-9-14-15-10(17)16(9)8-3-6(11)2-7(12)4-8/h2-4,13H,5H2,1H3,(H,15,17)
• InChIKey: PWMAWIUETIWHAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.123757
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.15716551
• LogD (pH = 7.4): 1.5309523
• Log P: 1.8181602
• 摩尔折射率: 65.5838 cm^3
• 极化性: 25.393217 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: 2.32
• LOG S: -3.17
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3