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

• ChemBase编号: 387442
• 分子式: C15H15F2N5O
• 平均质量: 319.3093064
• 单一同位素质量: 319.12446657
• SMILES: n1(c2cc(ccc2F)F)c(=O)[nH]nc1CCc1c([nH]nc1C)C
• Canonical SMILES: Fc1ccc(c(c1)n1c(CCc2c(C)n[nH]c2C)n[nH]c1=O)F
• InChI: InChI=1S/C15H15F2N5O/c1-8-11(9(2)19-18-8)4-6-14-20-21-15(23)22(14)13-7-10(16)3-5-12(13)17/h3,5,7H,4,6H2,1-2H3,(H,18,19)(H,21,23)
• InChIKey: FDTXHNHNNVZVIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3659315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.517428
• LogD (pH = 7.4): 2.5168378
• Log P: 2.521204
• 摩尔折射率: 81.0242 cm^3
• 极化性: 29.359207 Å^3
• 极化表面积: 73.38 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: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.52
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4