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

• ChemBase编号: 401612
• 分子式: C16H18F2N4O2
• 平均质量: 336.3365264
• 单一同位素质量: 336.13978228
• SMILES: n1(c(c(cn1)C(NC(=O)CCC(=O)N)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccc(cc1F)F)C)CCC(=O)N
• InChI: InChI=1S/C16H18F2N4O2/c1-9(21-16(24)6-5-15(19)23)12-8-20-22(10(12)2)14-4-3-11(17)7-13(14)18/h3-4,7-9H,5-6H2,1-2H3,(H2,19,23)(H,21,24)
• InChIKey: FLOXHOVLLUJQCN-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}butanediamide
• IUPAC传统名: N'-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}succinamide
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}succinamide

理论计算性质

JChem

• Acid pKa: 13.955054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.923051
• LogD (pH = 7.4): 0.9231385
• Log P: 0.9231397
• 摩尔折射率: 85.0537 cm^3
• 极化性: 32.068844 Å^3
• 极化表面积: 90.01 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: 2
• Log P: 0.73
• LOG S: -2.28
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 6