2,5-dioxo-6-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 731918
• 分子式: C20H15N5O2
• 平均质量: 357.3654
• 单一同位素质量: 357.12257475
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1cn(nc1)c1ccccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H15N5O2/c21-11-15-10-17-18(23-19(15)26)7-9-24(20(17)27)8-6-14-12-22-25(13-14)16-4-2-1-3-5-16/h1-5,7,9-10,12-13H,6,8H2,(H,23,26)
• InChIKey: IRSOGMDSIMMCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-[2-(1-phenylpyrazol-4-yl)ethyl]-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.8405695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1194015
• LogD (pH = 7.4): 1.1059396
• Log P: 1.1196167
• 摩尔折射率: 102.3926 cm^3
• 极化性: 37.740345 Å^3
• 极化表面积: 91.02 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.45
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 4