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

• ChemBase编号: 574688
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: n1(c(c(cn1)C(NC(=O)c1ccncc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC(=O)c1ccncc1)C
• InChI: InChI=1S/C18H17FN4O/c1-12(22-18(24)14-6-8-20-9-7-14)17-11-21-23(13(17)2)16-5-3-4-15(19)10-16/h3-12H,1-2H3,(H,22,24)
• InChIKey: NTPKALPTBZYCPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.153579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3958657
• LogD (pH = 7.4): 2.3989797
• Log P: 2.3990197
• 摩尔折射率: 90.6354 cm^3
• 极化性: 34.03391 Å^3
• 极化表面积: 59.81 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: 3.0
• LOG S: -5.18
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4