N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-ethoxypropanamide

• ChemBase编号: 671608
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: n1(c(c(cn1)C(NC(=O)CCOCC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCOCCC(=O)NC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C17H21F2N3O2/c1-4-24-8-7-17(23)21-11(2)14-10-20-22(12(14)3)16-6-5-13(18)9-15(16)19/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,23)
• InChIKey: SGCWXTBAHFBUBA-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}-3-ethoxypropanamide
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-3-ethoxypropanamide
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-ethoxypropanamide

理论计算性质

JChem

• Acid pKa: 14.045055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.32483
• LogD (pH = 7.4): 2.3249176
• Log P: 2.3249187
• 摩尔折射率: 88.2396 cm^3
• 极化性: 33.34303 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.78
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7