2,5-dioxo-6-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 365692
• 分子式: C13H10N6O2S
• 平均质量: 314.3225
• 单一同位素质量: 314.05859459
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCSc1ncn[nH]1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCSc1ncn[nH]1
• InChI: InChI=1S/C13H10N6O2S/c14-6-8-5-9-10(17-11(8)20)1-2-19(12(9)21)3-4-22-13-15-7-16-18-13/h1-2,5,7H,3-4H2,(H,17,20)(H,15,16,18)
• InChIKey: SPYVZXGAUDBFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 7.3916516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.51256883
• LogD (pH = 7.4): -0.80788594
• Log P: -0.50716907
• 摩尔折射率: 84.0492 cm^3
• 极化性: 29.766888 Å^3
• 极化表面积: 114.77 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: 2
• Log P: -1.25
• LOG S: -2.0
• 极化表面积: 120.22 Å^2
• 可自由旋转的化学键: 4