2,5-dioxo-6-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 857936
• 分子式: C17H11N5O2
• 平均质量: 317.30154
• 单一同位素质量: 317.09127462
• SMILES: c12c(=O)n(Cc3c4n(nc3)cccc4)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1cnn2c1cccc2
• InChI: InChI=1S/C17H11N5O2/c18-8-11-7-13-14(20-16(11)23)4-6-21(17(13)24)10-12-9-19-22-5-2-1-3-15(12)22/h1-7,9H,10H2,(H,20,23)
• InChIKey: CEMFBISMNVIOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-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): 0.27484214
• LogD (pH = 7.4): 0.26139146
• Log P: 0.27507427
• 摩尔折射率: 99.1958 cm^3
• 极化性: 32.452824 Å^3
• 极化表面积: 90.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.75
• 极化表面积: 95.95 Å^2
• 可自由旋转的化学键: 2