6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 706589
• 分子式: C20H15N5O3
• 平均质量: 373.3648
• 单一同位素质量: 373.11748937
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C20H15N5O3/c1-28-18-5-3-2-4-17(18)25-12-13(10-22-25)11-24-7-6-16-15(20(24)27)8-14(9-21)19(26)23-16/h2-8,10,12H,11H2,1H3,(H,23,26)
• InChIKey: CXZVDCBMKODRLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67307925
• LogD (pH = 7.4): 0.65960187
• Log P: 0.67328435
• 摩尔折射率: 104.1008 cm^3
• 极化性: 38.43339 Å^3
• 极化表面积: 100.25 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.53
• 极化表面积: 105.7 Å^2
• 可自由旋转的化学键: 4