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

• ChemBase编号: 661720
• 分子式: C14H13F2N5O
• 平均质量: 305.2827264
• 单一同位素质量: 305.1088165
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H13F2N5O/c1-7-10(8(2)18-17-7)6-13-19-20-14(22)21(13)12-4-3-9(15)5-11(12)16/h3-5H,6H2,1-2H3,(H,17,18)(H,20,22)
• InChIKey: KLFILUOXOXUPMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.225164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0734153
• LogD (pH = 7.4): 2.070636
• Log P: 2.0766354
• 摩尔折射率: 76.4232 cm^3
• 极化性: 27.610968 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.29
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 3