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

• ChemBase编号: 755765
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C27H33N5O3/c1-19(2)31-17-23(26(34)28-15-20-8-4-3-5-9-20)25(33)24(18-31)27(35)29-16-21-10-6-11-22(14-21)32-13-7-12-30-32/h6-7,10-14,17-20H,3-5,8-9,15-16H2,1-2H3,(H,28,34)(H,29,35)
• InChIKey: WLXCUTOPCWKBKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.849678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.362653
• LogD (pH = 7.4): 3.3627098
• Log P: 3.3627105
• 摩尔折射率: 136.3842 cm^3
• 极化性: 52.234947 Å^3
• 极化表面积: 96.33 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: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -7.48
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 7