N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-methyl-2-oxopentanamide

• ChemBase编号: 850252
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: n1(c(c(cn1)C(NC(=O)C(=O)CC(C)C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CC(CC(=O)C(=O)NC(c1cnn(c1C)c1ccc(cc1F)F)C)C
• InChI: InChI=1S/C18H21F2N3O2/c1-10(2)7-17(24)18(25)22-11(3)14-9-21-23(12(14)4)16-6-5-13(19)8-15(16)20/h5-6,8-11H,7H2,1-4H3,(H,22,25)
• InChIKey: GVPTUXXVOZZTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-methyl-2-oxopentanamide
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-4-methyl-2-oxopentanamide
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-methyl-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 11.075981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6264732
• LogD (pH = 7.4): 3.6264806
• Log P: 3.6265628
• 摩尔折射率: 91.4607 cm^3
• 极化性: 34.563248 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.54
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6