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

• ChemBase编号: 463896
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1cc(n2nccc2)ccc1)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C26H29N5O3/c32-24-22(25(33)27-15-18-6-4-9-21(14-18)31-13-5-12-28-31)16-30(20-10-11-20)17-23(24)26(34)29-19-7-2-1-3-8-19/h4-6,9,12-14,16-17,19-20H,1-3,7-8,10-11,15H2,(H,27,33)(H,29,34)
• InChIKey: LMJABSGECKTYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclohexyl-1-cyclopropyl-4-oxo-N5-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-1-cyclopropyl-4-oxo-N5-{[3-(pyrazol-1-yl)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: N-cyclohexyl-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: 14.780069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7398217
• LogD (pH = 7.4): 2.7398787
• Log P: 2.7398794
• 摩尔折射率: 129.6972 cm^3
• 极化性: 49.667194 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: 1.73
• LOG S: -7.86
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 7