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

• ChemBase编号: 663105
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCc1cn(nc1)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCCc1cnn(c1)C
• InChI: InChI=1S/C16H15N5O2/c1-20-10-11(9-18-20)3-2-5-21-6-4-14-13(16(21)23)7-12(8-17)15(22)19-14/h4,6-7,9-10H,2-3,5H2,1H3,(H,19,22)
• InChIKey: BNYAENBUWLIJHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09405242
• LogD (pH = 7.4): -0.10745076
• Log P: -0.093772985
• 摩尔折射率: 97.5353 cm^3
• 极化性: 31.114319 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: -1.07
• LOG S: -2.12
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 4