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

• ChemBase编号: 608557
• 分子式: C17H19F2N5O
• 平均质量: 347.3624664
• 单一同位素质量: 347.15576669
• SMILES: n1(c(nc(n1)CC(C)C)Cc1c(=O)[nH][nH]c1C)c1cc(ccc1F)F
• Canonical SMILES: CC(Cc1nn(c(n1)Cc1c(C)[nH][nH]c1=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C17H19F2N5O/c1-9(2)6-15-20-16(8-12-10(3)21-22-17(12)25)24(23-15)14-7-11(18)4-5-13(14)19/h4-5,7,9H,6,8H2,1-3H3,(H2,21,22,25)
• InChIKey: VRPCFQDWJGXWIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.929093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.053817
• LogD (pH = 7.4): 2.9485295
• Log P: 3.0553803
• 摩尔折射率: 102.3087 cm^3
• 极化性: 33.7979 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.79
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 5