2,5-dioxo-6-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 437824
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H17N5O2/c19-10-11-9-13-14(20-17(11)24)5-7-23(18(13)25)8-6-16-12-3-1-2-4-15(12)21-22-16/h5,7,9H,1-4,6,8H2,(H,20,24)(H,21,22)
• InChIKey: YGPBTSDNCYLMOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5837895
• LogD (pH = 7.4): 0.5704745
• Log P: 0.5841536
• 摩尔折射率: 94.6542 cm^3
• 极化性: 33.989212 Å^3
• 极化表面积: 101.88 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: 2
• Log P: 0.33
• LOG S: -3.5
• 极化表面积: 107.33 Å^2
• 可自由旋转的化学键: 3