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

• ChemBase编号: 792087
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCn1ncc2c1cccc2
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCCn1ncc2c1cccc2
• InChI: InChI=1S/C19H15N5O2/c20-11-14-10-15-16(22-18(14)25)6-9-23(19(15)26)7-3-8-24-17-5-2-1-4-13(17)12-21-24/h1-2,4-6,9-10,12H,3,7-8H2,(H,22,25)
• InChIKey: OHMFKZIOINJLEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1H-indazol-1-yl)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[3-(indazol-1-yl)propyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[3-(1H-indazol-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): 0.32889333
• LogD (pH = 7.4): 0.31540585
• Log P: 0.32908252
• 摩尔折射率: 108.8488 cm^3
• 极化性: 36.813885 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: 0.5
• LOG S: -2.41
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 4