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

• ChemBase编号: 529795
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1cn(nc1)c1c(OC)cccc1)C(=O)NC1CC1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1
• InChI: InChI=1S/C27H31N5O4/c1-36-24-10-6-5-9-23(24)32-15-18(14-29-32)13-28-26(34)21-16-31(20-7-3-2-4-8-20)17-22(25(21)33)27(35)30-19-11-12-19/h5-6,9-10,14-17,19-20H,2-4,7-8,11-13H2,1H3,(H,28,34)(H,30,35)
• InChIKey: JSQIKPMWWQTCIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-cyclopropyl-N5-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-cyclopropyl-N5-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-cyclopropyl-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: 14.623703
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.582178
• LogD (pH = 7.4): 2.5822077
• Log P: 2.5822082
• 摩尔折射率: 136.1604 cm^3
• 极化性: 52.197983 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: 1.98
• LOG S: -8.07
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 7