N-(1-{4-[methyl({[2-(trifluoromethyl)phenyl]methyl})carbamoyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 371981
• 分子式: C25H20F3N5O2
• 平均质量: 479.4538096
• 单一同位素质量: 479.15690957
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)N(Cc2c(C(F)(F)F)cccc2)C)cc1
• Canonical SMILES: O=C(N(Cc1ccccc1C(F)(F)F)C)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C25H20F3N5O2/c1-32(15-19-5-2-3-7-22(19)25(26,27)28)24(35)17-8-10-21(11-9-17)33-16-20(14-30-33)31-23(34)18-6-4-12-29-13-18/h2-14,16H,15H2,1H3,(H,31,34)
• InChIKey: RPOKBCXPADDFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[methyl({[2-(trifluoromethyl)phenyl]methyl})carbamoyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-{4-[methyl({[2-(trifluoromethyl)phenyl]methyl})carbamoyl]phenyl}pyrazol-4-yl)pyridine-3-carboxamide
• 别名: N-{1-[4-({methyl[2-(trifluoromethyl)benzyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.261343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.829648
• LogD (pH = 7.4): 3.8335402
• Log P: 3.8335907
• 摩尔折射率: 127.2544 cm^3
• 极化性: 46.234226 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -7.0
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6