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

• ChemBase编号: 411939
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: n1(c(c(cn1)C(NC(=O)c1cnc(C#N)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C19H16FN5O/c1-12(24-19(26)14-6-7-16(9-21)22-10-14)18-11-23-25(13(18)2)17-5-3-4-15(20)8-17/h3-8,10-12H,1-2H3,(H,24,26)
• InChIKey: WSGLMVZOWMHIRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.605866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6408718
• LogD (pH = 7.4): 2.6409647
• Log P: 2.6409662
• 摩尔折射率: 95.985 cm^3
• 极化性: 35.884144 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: 2.85
• LOG S: -4.45
• 极化表面积: 83.6 Å^2
• 可自由旋转的化学键: 4