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

• ChemBase编号: 525658
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c12c(=O)n(Cc3c(n(nc3)CC)C)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1cnn(c1C)CC
• InChI: InChI=1S/C16H15N5O2/c1-3-21-10(2)12(8-18-21)9-20-5-4-14-13(16(20)23)6-11(7-17)15(22)19-14/h4-6,8H,3,9H2,1-2H3,(H,19,22)
• InChIKey: JMSWDEDNOPWMDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27103192
• LogD (pH = 7.4): -0.28431848
• Log P: -0.27063358
• 摩尔折射率: 98.0776 cm^3
• 极化性: 31.036263 Å^3
• 极化表面积: 91.02 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: 1
• Log P: -0.92
• LOG S: -2.25
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 3