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

• ChemBase编号: 448149
• 分子式: C12H12FN3O
• 平均质量: 233.2415832
• 单一同位素质量: 233.09644024
• SMILES: n1(c(n[nH]c1=O)C1CC1)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)n1c(=O)[nH]nc1C1CC1)C
• InChI: InChI=1S/C12H12FN3O/c1-7-2-5-9(13)6-10(7)16-11(8-3-4-8)14-15-12(16)17/h2,5-6,8H,3-4H2,1H3,(H,15,17)
• InChIKey: IEVDKPWGHQKFMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6313925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7576659
• LogD (pH = 7.4): 2.7553456
• Log P: 2.7576957
• 摩尔折射率: 60.4967 cm^3
• 极化性: 22.61546 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: 2.88
• LOG S: -3.36
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 2