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

• ChemBase编号: 122155
• 分子式: C14H12N4O2
• 平均质量: 268.27068
• 单一同位素质量: 268.09602564
• SMILES: c12c(C(C(=C(O1)N)C#N)c1ccc(cc1)O)c(n[nH]2)C
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1ccc(cc1)O)c(C)n[nH]2
• InChI: InChI=1S/C14H12N4O2/c1-7-11-12(8-2-4-9(19)5-3-8)10(6-15)13(16)20-14(11)18-17-7/h2-5,12,19H,16H2,1H3,(H,17,18)
• InChIKey: HMUNAHGDBDCYKK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216508
• PubChem CID: 3156375

理论计算性质

• Acid pKa: 9.461533
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2539278
• LogD (pH = 7.4): 1.2509464
• Log P: 1.2546837
• 摩尔折射率: 82.5961 cm^3
• 极化性: 27.16622 Å^3
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true