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

• ChemBase编号: 122157
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(C2c3c(OC(=C2C#N)N)[nH]nc3C)c(nn(c1C)CC)C
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1c(C)nn(c1C)CC)c(C)n[nH]2
• InChI: InChI=1S/C15H18N6O/c1-5-21-9(4)11(8(3)20-21)13-10(6-16)14(17)22-15-12(13)7(2)18-19-15/h13H,5,17H2,1-4H3,(H,18,19)
• InChIKey: DHINARXJUHIUTC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216510
• PubChem CID: 4673990

理论计算性质

• Acid pKa: 10.632633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.67114675
• LogD (pH = 7.4): 0.67356664
• Log P: 0.67384857
• 摩尔折射率: 104.0084 cm^3
• 极化性: 30.505331 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