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

• ChemBase编号: 577704
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C)C1CCCCC1
• InChI: InChI=1S/C26H31N5O3/c1-17(22-14-23(29-28-22)18-10-6-4-7-11-18)30(3)26(34)21-16-31(19-12-8-5-9-13-19)15-20(24(21)32)25(33)27-2/h4,6-7,10-11,14-17,19H,5,8-9,12-13H2,1-3H3,(H,27,33)(H,28,29)
• InChIKey: OAJMNHLJPOSOOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3,N5-dimethyl-4-oxo-N3-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3,N5-dimethyl-4-oxo-N3-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N,N'-dimethyl-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: 11.472769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9337752
• LogD (pH = 7.4): 2.9337826
• Log P: 2.933819
• 摩尔折射率: 131.6938 cm^3
• 极化性: 51.064224 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -7.33
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 6