6-amino-3-methyl-4-(pyridin-4-yl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile

• ChemBase编号: 122152
• 分子式: C13H11N5O
• 平均质量: 253.25934
• 单一同位素质量: 253.09636
• SMILES: c12c(C(C(=C(O1)N)C#N)c1ccncc1)c(n[nH]2)C
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1ccncc1)c(C)n[nH]2
• InChI: InChI=1S/C13H11N5O/c1-7-10-11(8-2-4-16-5-3-8)9(6-14)12(15)19-13(10)18-17-7/h2-5,11H,15H2,1H3,(H,17,18)
• InChIKey: SSECTZQWGHOJHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-3-methyl-4-(pyridin-4-yl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
• IUPAC传统名: 6-amino-3-methyl-4-(pyridin-4-yl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
• 别名: 6-amino-3-methyl-4-(pyridin-4-yl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

登记号

• PubChem SID: 162216505
• PubChem CID: 5128092

理论计算性质

• Acid pKa: 10.633829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22895022
• LogD (pH = 7.4): 0.3386782
• Log P: 0.34057665
• 摩尔折射率: 78.4583 cm^3
• 极化性: 25.659903 Å^3
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true