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

• ChemBase编号: 456504
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)NCc1cn(nc1)C
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCc1cnn(c1)C)C1CCCCC1
• InChI: InChI=1S/C22H31N5O3/c1-3-4-10-23-21(29)18-14-27(17-8-6-5-7-9-17)15-19(20(18)28)22(30)24-11-16-12-25-26(2)13-16/h12-15,17H,3-11H2,1-2H3,(H,23,29)(H,24,30)
• InChIKey: DZXFRWKQBZXEKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.746793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9401745
• LogD (pH = 7.4): 1.9402543
• Log P: 1.9402554
• 摩尔折射率: 126.9013 cm^3
• 极化性: 43.75221 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -6.89
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 6