N3-tert-butyl-N5-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 720593
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1cn(nc1)c1c(OC)cccc1)C(=O)NC(C)(C)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C
• InChI: InChI=1S/C25H31N5O4/c1-16(2)29-14-18(22(31)19(15-29)24(33)28-25(3,4)5)23(32)26-11-17-12-27-30(13-17)20-9-7-8-10-21(20)34-6/h7-10,12-16H,11H2,1-6H3,(H,26,32)(H,28,33)
• InChIKey: JJAQCVGUEKQFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-N5-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-1-isopropyl-N5-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-1-isopropyl-N'-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.646069
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1446855
• LogD (pH = 7.4): 2.1447153
• Log P: 2.1447155
• 摩尔折射率: 130.908 cm^3
• 极化性: 49.96892 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.67
• LOG S: -7.24
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 6