3-(1,3-dimethyl-1H-pyrazol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 425796
• 分子式: C15H16FN5O
• 平均质量: 301.3188432
• 单一同位素质量: 301.13388838
• SMILES: c1(c2n(nc(c2)C)C)n(c(=O)[nH]n1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCn1c(=O)[nH]nc1c1cc(nn1C)C
• InChI: InChI=1S/C15H16FN5O/c1-10-9-13(20(2)19-10)14-17-18-15(22)21(14)8-7-11-3-5-12(16)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,18,22)
• InChIKey: HWSZNTXTSTVTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dimethyl-1H-pyrazol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(2,5-dimethylpyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.749203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1527681
• LogD (pH = 7.4): 2.1512632
• Log P: 2.1530597
• 摩尔折射率: 91.6892 cm^3
• 极化性: 29.670338 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.71
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 4