2,5-dioxo-6-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 733320
• 分子式: C18H14N6O2
• 平均质量: 346.34276
• 单一同位素质量: 346.11782372
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCc1n2c(nn1)cccc2
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H14N6O2/c19-11-12-10-13-14(20-17(12)25)6-9-23(18(13)26)7-3-5-16-22-21-15-4-1-2-8-24(15)16/h1-2,4,6,8-10H,3,5,7H2,(H,20,25)
• InChIKey: GEBSSLNZOZLORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8305667
• LogD (pH = 7.4): -0.8438498
• Log P: -0.8301706
• 摩尔折射率: 98.1519 cm^3
• 极化性: 34.627098 Å^3
• 极化表面积: 103.39 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: -2.96
• 极化表面积: 108.84 Å^2
• 可自由旋转的化学键: 4