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

• ChemBase编号: 536476
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C28H33N5O3/c1-18(24-15-25(31-30-24)19-9-5-3-6-10-19)32(2)28(36)23-17-33(21-13-14-21)16-22(26(23)34)27(35)29-20-11-7-4-8-12-20/h3,5-6,9-10,15-18,20-21H,4,7-8,11-14H2,1-2H3,(H,29,35)(H,30,31)
• InChIKey: DDFPFECUQUFYPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.472719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3993394
• LogD (pH = 7.4): 3.399347
• Log P: 3.3993835
• 摩尔折射率: 138.905 cm^3
• 极化性: 54.019077 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -8.08
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 7