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

• ChemBase编号: 776147
• 分子式: C13H14FN3O
• 平均质量: 247.2681632
• 单一同位素质量: 247.1120903
• SMILES: n1(c(n[nH]c1=O)C1CCC1)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)n1c(=O)[nH]nc1C1CCC1)C
• InChI: InChI=1S/C13H14FN3O/c1-8-5-6-10(14)7-11(8)17-12(9-3-2-4-9)15-16-13(17)18/h5-7,9H,2-4H2,1H3,(H,16,18)
• InChIKey: DXODMDVDWVZEOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.631393
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2022347
• LogD (pH = 7.4): 3.1999142
• Log P: 3.2022643
• 摩尔折射率: 65.0977 cm^3
• 极化性: 24.44377 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: 3.44
• LOG S: -3.94
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 2