2,5-dioxo-6-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 793457
• 分子式: C18H13N7O2
• 平均质量: 359.34152
• 单一同位素质量: 359.11307269
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H13N7O2/c19-9-12-8-13-14(21-17(12)26)3-6-25(18(13)27)7-4-15-22-16(24-23-15)11-2-1-5-20-10-11/h1-3,5-6,8,10H,4,7H2,(H,21,26)(H,22,23,24)
• InChIKey: IQGVLFFYOFJTBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9275866
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.23928939
• LogD (pH = 7.4): 0.13608204
• Log P: 0.24766384
• 摩尔折射率: 109.418 cm^3
• 极化性: 36.008232 Å^3
• 极化表面积: 127.66 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: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.61
• 极化表面积: 133.11 Å^2
• 可自由旋转的化学键: 4