4-(4-chloro-2-methylphenyl)-3-cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 518284
• 分子式: C12H12ClN3O
• 平均质量: 249.69618
• 单一同位素质量: 249.0668897
• SMILES: n1(c(n[nH]c1=O)C1CC1)c1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)n1c(=O)[nH]nc1C1CC1
• InChI: InChI=1S/C12H12ClN3O/c1-7-6-9(13)4-5-10(7)16-11(8-2-3-8)14-15-12(16)17/h4-6,8H,2-3H2,1H3,(H,15,17)
• InChIKey: XCNFKAZLFAJBCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.631956
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2190087
• LogD (pH = 7.4): 3.2166913
• Log P: 3.2190385
• 摩尔折射率: 65.0851 cm^3
• 极化性: 24.7982 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.97
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 2