N-cyclohexyl-5,6-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 674541
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C2CCCCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1cc(C)c([nH]c1=O)C)C1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-13-9-17(18(24)21-14(13)2)19(25)23(16-7-5-4-6-8-16)12-15-10-20-22(3)11-15/h9-11,16H,4-8,12H2,1-3H3,(H,21,24)
• InChIKey: QGADLMMLJHXKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5,6-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-5,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-cyclohexyl-5,6-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6414696
• LogD (pH = 7.4): 1.641455
• Log P: 1.6415522
• 摩尔折射率: 110.3665 cm^3
• 极化性: 36.999874 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.8
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4