4-(3-chloro-4-fluorophenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 743863
• 分子式: C9H7ClFN3O
• 平均质量: 227.6227832
• 单一同位素质量: 227.02616776
• SMILES: n1(c(=O)[nH]nc1C)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)n1c(C)n[nH]c1=O
• InChI: InChI=1S/C9H7ClFN3O/c1-5-12-13-9(15)14(5)6-2-3-8(11)7(10)4-6/h2-4H,1H3,(H,13,15)
• InChIKey: JTCLOQHSTZSRAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.648928
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0684943
• LogD (pH = 7.4): 2.0662653
• Log P: 2.0685227
• 摩尔折射率: 52.8611 cm^3
• 极化性: 19.905998 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: 2.65
• LOG S: -3.13
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 1