5-chloro-N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 356502
• 分子式: C18H15ClF2N4O2
• 平均质量: 392.7871064
• 单一同位素质量: 392.08515986
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(c(=O)[nH]c1)Cl)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NC(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C18H15ClF2N4O2/c1-9(24-17(26)11-5-14(19)18(27)22-7-11)13-8-23-25(10(13)2)16-4-3-12(20)6-15(16)21/h3-9H,1-2H3,(H,22,27)(H,24,26)
• InChIKey: ACCKXPHUMXMEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.243382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2411082
• LogD (pH = 7.4): 2.2357907
• Log P: 2.2412667
• 摩尔折射率: 98.5303 cm^3
• 极化性: 36.423126 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.38
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4