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

• ChemBase编号: 581945
• 分子式: C19H13N5O2
• 平均质量: 343.33882
• 单一同位素质量: 343.10692468
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1c(n2nccc2)cccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C19H13N5O2/c20-11-14-10-15-16(22-18(14)25)6-9-23(19(15)26)12-13-4-1-2-5-17(13)24-8-3-7-21-24/h1-10H,12H2,(H,22,25)
• InChIKey: HGLIIFCPIDFLLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8307232
• LogD (pH = 7.4): 0.8172728
• Log P: 0.8309556
• 摩尔折射率: 97.6376 cm^3
• 极化性: 35.89977 Å^3
• 极化表面积: 91.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.31
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 3