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

• ChemBase编号: 848441
• 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)CCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C18H19N5O2/c1-4-14-11(2)21-23(12(14)3)8-7-22-6-5-16-15(18(22)25)9-13(10-19)17(24)20-16/h5-6,9H,4,7-8H2,1-3H3,(H,20,24)
• InChIKey: GIHICVFJFABUTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53645897
• LogD (pH = 7.4): 0.52545696
• Log P: 0.53916645
• 摩尔折射率: 107.0391 cm^3
• 极化性: 34.63119 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: 0.52
• LOG S: -2.37
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 4