2,6-dichloro-N-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyridine-4-carboxamide

• ChemBase编号: 96637
• 分子式: C24H17Cl2F3N4O2
• 平均质量: 521.3185896
• 单一同位素质量: 520.06806582
• SMILES: n1(c2ccc(c(c2)C)C)c(cc(n1)c1ccc(cc1)OC(F)(F)F)NC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)Nc1cc(nn1c1ccc(c(c1)C)C)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C24H17Cl2F3N4O2/c1-13-3-6-17(9-14(13)2)33-22(31-23(34)16-10-20(25)30-21(26)11-16)12-19(32-33)15-4-7-18(8-5-15)35-24(27,28)29/h3-12H,1-2H3,(H,31,34)
• InChIKey: JOGKNUPSRVQKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyridine-4-carboxamide
• IUPAC传统名: 2,6-dichloro-N-[2-(3,4-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridine-4-carboxamide
• 别名: 2,6-dichloro-N-{1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl}isonicotinamide

登记号

• MDL号: MFCD02090333
• PubChem SID: 162083286
• PubChem CID: 2781842

理论计算性质

• Acid pKa: 10.67177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 8.162005
• LogD (pH = 7.4): 8.16182
• Log P: 8.162042
• 摩尔折射率: 126.6987 cm^3
• 极化性: 49.190914 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false