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

• ChemBase编号: 677769
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C27H31N5O3/c33-25-23(26(34)28-15-19-6-2-1-3-7-19)17-31(21-10-11-21)18-24(25)27(35)29-16-20-8-4-9-22(14-20)32-13-5-12-30-32/h4-5,8-9,12-14,17-19,21H,1-3,6-7,10-11,15-16H2,(H,28,34)(H,29,35)
• InChIKey: VAHXNUSKRNPGSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.779194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0548346
• LogD (pH = 7.4): 3.0548913
• Log P: 3.054892
• 摩尔折射率: 134.428 cm^3
• 极化性: 51.507572 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: 2.35
• LOG S: -7.72
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 8