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

• ChemBase编号: 673388
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)ncc(cc1F)F
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1ncc(cc1F)F)C
• InChI: InChI=1S/C18H16F2N4O2/c1-23(18(25)17-16(20)6-13(19)9-21-17)10-12-8-22-24(11-12)14-4-3-5-15(7-14)26-2/h3-9,11H,10H2,1-2H3
• InChIKey: PSSYXYKQXYHBSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.377409
• LogD (pH = 7.4): 2.37744
• Log P: 2.3774405
• 摩尔折射率: 92.2712 cm^3
• 极化性: 34.54106 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.71
• LOG S: -2.42
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5