6-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 337542
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)C
• InChI: InChI=1S/C18H19N5O2/c1-4-23-12(3)14(11(2)21-23)5-7-22-8-6-16-15(18(22)25)9-13(10-19)17(24)20-16/h6,8-9H,4-5,7H2,1-3H3,(H,20,24)
• InChIKey: RFCFPNUUBICHDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.84057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1468876
• LogD (pH = 7.4): 0.13569167
• Log P: 0.1493978
• 摩尔折射率: 107.4241 cm^3
• 极化性: 34.62742 Å^3
• 极化表面积: 91.02 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: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.19
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 4