2,5-dioxo-6-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 772420
• 分子式: C12H8F3N3O3
• 平均质量: 299.2054296
• 单一同位素质量: 299.05177579
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC(C(F)(F)F)O
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CC(C(F)(F)F)O
• InChI: InChI=1S/C12H8F3N3O3/c13-12(14,15)9(19)5-18-2-1-8-7(11(18)21)3-6(4-16)10(20)17-8/h1-3,9,19H,5H2,(H,17,20)
• InChIKey: WSOGRXUCPALDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.837652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.65475166
• LogD (pH = 7.4): -0.66835713
• Log P: -0.65457475
• 摩尔折射率: 66.0759 cm^3
• 极化性: 23.205956 Å^3
• 极化表面积: 93.43 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: 2
• Log P: -0.32
• LOG S: -2.68
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 2