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

• ChemBase编号: 122158
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c12c(C(c3c(nn(c3)CC)C)C(=C(O1)N)C#N)c(n[nH]2)C
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1cn(nc1C)CC)c(C)n[nH]2
• InChI: InChI=1S/C14H16N6O/c1-4-20-6-10(7(2)19-20)12-9(5-15)13(16)21-14-11(12)8(3)17-18-14/h6,12H,4,16H2,1-3H3,(H,17,18)
• InChIKey: ZQOFDJPUGZLHGT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216511
• PubChem CID: 4715106

理论计算性质

• Acid pKa: 10.632732
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47289863
• LogD (pH = 7.4): 0.47402194
• Log P: 0.47428724
• 摩尔折射率: 98.8587 cm^3
• 极化性: 28.748415 Å^3
• 极化表面积: 105.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true