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

• ChemBase编号: 850627
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCc1cn(nc1)c1cc(OC)ccc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCc1cnn(c1)c1cccc(c1)OC)C1CCCCC1
• InChI: InChI=1S/C25H29N5O4/c1-26-24(32)21-15-29(18-7-4-3-5-8-18)16-22(23(21)31)25(33)27-12-17-13-28-30(14-17)19-9-6-10-20(11-19)34-2/h6,9-11,13-16,18H,3-5,7-8,12H2,1-2H3,(H,26,32)(H,27,33)
• InChIKey: YBTFCDJUQBJIMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.709581
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.116612
• LogD (pH = 7.4): 2.1166432
• Log P: 2.1166437
• 摩尔折射率: 128.9492 cm^3
• 极化性: 49.24134 Å^3
• 极化表面积: 105.56 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: 6
• 质子供体: 2
• Log P: 1.62
• LOG S: -7.12
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 6