3,5-difluoro-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 595295
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)c1ncc(cc1F)F)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)c1ncc(cc1F)F)C
• InChI: InChI=1S/C19H18F2N4O2/c1-11(24-19(26)18-17(21)8-13(20)9-22-18)16-10-23-25(12(16)2)14-4-6-15(27-3)7-5-14/h4-11H,1-3H3,(H,24,26)
• InChIKey: TVVQMCAQEJDGOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.892095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7698064
• LogD (pH = 7.4): 2.7698982
• Log P: 2.7699006
• 摩尔折射率: 96.943 cm^3
• 极化性: 36.290524 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.36
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5