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

• ChemBase编号: 381820
• 分子式: C19H15F2N5O
• 平均质量: 367.3521064
• 单一同位素质量: 367.12446657
• SMILES: n1(c(c(cn1)C(NC(=O)c1cnc(C#N)cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C19H15F2N5O/c1-11(25-19(27)13-3-5-15(8-22)23-9-13)16-10-24-26(12(16)2)18-6-4-14(20)7-17(18)21/h3-7,9-11H,1-2H3,(H,25,27)
• InChIKey: USWLHEQATKGUMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.605585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7835789
• LogD (pH = 7.4): 2.7836668
• Log P: 2.783668
• 摩尔折射率: 96.2014 cm^3
• 极化性: 35.60705 Å^3
• 极化表面积: 83.6 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.95
• 极化表面积: 83.6 Å^2
• 可自由旋转的化学键: 4