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

• ChemBase编号: 849896
• 分子式: C16H19F2N3O2
• 平均质量: 323.3377664
• 单一同位素质量: 323.1445333
• SMILES: n1(c(c(cn1)C(NC(=O)COCC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCOCC(=O)NC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C16H19F2N3O2/c1-4-23-9-16(22)20-10(2)13-8-19-21(11(13)3)15-6-5-12(17)7-14(15)18/h5-8,10H,4,9H2,1-3H3,(H,20,22)
• InChIKey: YSOHHLGODDEFHH-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}-2-ethoxyacetamide
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-ethoxyacetamide
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-ethoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.203351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0878172
• LogD (pH = 7.4): 2.0878987
• Log P: 2.087906
• 摩尔折射率: 83.5402 cm^3
• 极化性: 31.515041 Å^3
• 极化表面积: 56.15 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: 2.33
• LOG S: -3.55
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6