N3-(cyclohexylmethyl)-N5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 507457
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1cnn(c1C)C)C(C)C)NCC1CCCCC1
• InChI: InChI=1S/C23H33N5O3/c1-15(2)28-13-19(22(30)24-10-17-8-6-5-7-9-17)21(29)20(14-28)23(31)25-11-18-12-26-27(4)16(18)3/h12-15,17H,5-11H2,1-4H3,(H,24,30)(H,25,31)
• InChIKey: VEZFUVPHMIVVQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.697703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9040735
• LogD (pH = 7.4): 1.9043103
• Log P: 1.9043134
• 摩尔折射率: 132.0756 cm^3
• 极化性: 45.511723 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 1.12
• LOG S: -6.79
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 6