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

• ChemBase编号: 641101
• 分子式: C15H17F2N3O2
• 平均质量: 309.3111864
• 单一同位素质量: 309.12888324
• SMILES: n1(c(c(cn1)C(NC(=O)CCO)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: OCCC(=O)NC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C15H17F2N3O2/c1-9(19-15(22)5-6-21)12-8-18-20(10(12)2)14-4-3-11(16)7-13(14)17/h3-4,7-9,21H,5-6H2,1-2H3,(H,19,22)
• InChIKey: WHNDZIAFEMKEEM-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-hydroxypropanamide
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-3-hydroxypropanamide
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 13.868344
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3248956
• LogD (pH = 7.4): 1.324983
• Log P: 1.3249843
• 摩尔折射率: 78.7398 cm^3
• 极化性: 29.620481 Å^3
• 极化表面积: 67.15 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: 0.99
• LOG S: -2.3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5