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

• ChemBase编号: 688480
• 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)CCCn1ncc(c1)C
• Canonical SMILES: Cc1cn(nc1)CCCn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C16H15N5O2/c1-11-9-18-21(10-11)5-2-4-20-6-3-14-13(16(20)23)7-12(8-17)15(22)19-14/h3,6-7,9-10H,2,4-5H2,1H3,(H,19,22)
• InChIKey: WSYLJWOSLOHBNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1766735
• LogD (pH = 7.4): -0.19005202
• Log P: -0.17637397
• 摩尔折射率: 97.5623 cm^3
• 极化性: 31.118597 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: -0.71
• LOG S: -2.42
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 4