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

• ChemBase编号: 376647
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCc1cccc(c1)n1cccn1)C1CCCCC1
• InChI: InChI=1S/C24H27N5O3/c1-25-23(31)20-15-28(18-8-3-2-4-9-18)16-21(22(20)30)24(32)26-14-17-7-5-10-19(13-17)29-12-6-11-27-29/h5-7,10-13,15-16,18H,2-4,8-9,14H2,1H3,(H,25,31)(H,26,32)
• InChIKey: UGFUEQXLIGXLLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.902211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2742574
• LogD (pH = 7.4): 2.2743142
• Log P: 2.2743149
• 摩尔折射率: 122.486 cm^3
• 极化性: 46.71316 Å^3
• 极化表面积: 96.33 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -7.24
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 6