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

• ChemBase编号: 523425
• 分子式: C17H16FN3O
• 平均质量: 297.3268432
• 单一同位素质量: 297.12774037
• SMILES: n1(c(=O)[nH]nc1CCc1ccccc1)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)n1c(CCc2ccccc2)n[nH]c1=O)C
• InChI: InChI=1S/C17H16FN3O/c1-12-7-9-14(18)11-15(12)21-16(19-20-17(21)22)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,20,22)
• InChIKey: PVZDWFLTTBNOSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.374393
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2567544
• LogD (pH = 7.4): 4.2525716
• Log P: 4.256808
• 摩尔折射率: 82.4204 cm^3
• 极化性: 30.963413 Å^3
• 极化表面积: 44.7 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: 2
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.11
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 4