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

• ChemBase编号: 122154
• 分子式: C14H12N4O
• 平均质量: 252.27128
• 单一同位素质量: 252.10111102
• SMILES: c12c(C(C(=C(O1)N)C#N)c1ccccc1)c(n[nH]2)C
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1ccccc1)c(C)n[nH]2
• InChI: InChI=1S/C14H12N4O/c1-8-11-12(9-5-3-2-4-6-9)10(7-15)13(16)19-14(11)18-17-8/h2-6,12H,16H2,1H3,(H,17,18)
• InChIKey: XOPHPVPLGMSODQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216507
• PubChem CID: 600131

理论计算性质

• Acid pKa: 10.633845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5575372
• LogD (pH = 7.4): 1.5579929
• Log P: 1.5582491
• 摩尔折射率: 80.6152 cm^3
• 极化性: 26.539938 Å^3
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true