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

• ChemBase编号: 74621
• 分子式: C14H11N5O3
• 平均质量: 297.26884
• 单一同位素质量: 297.08618924
• SMILES: O1C(=C(C#N)C(c2c1[nH]nc2C)c1cccc(c1)[N+](=O)[O-])N
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1cccc(c1)[N+](=O)[O-])c(C)n[nH]2
• InChI: InChI=1S/C14H11N5O3/c1-7-11-12(8-3-2-4-9(5-8)19(20)21)10(6-15)13(16)22-14(11)18-17-7/h2-5,12H,16H2,1H3,(H,17,18)
• InChIKey: JBJAWVQREDWYEK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00245335
• PubChem SID: 162039540
• PubChem CID: 2737745

理论计算性质

• Acid pKa: 10.633833
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4975214
• LogD (pH = 7.4): 1.4979771
• Log P: 1.4982332
• 摩尔折射率: 87.9399 cm^3
• 极化性: 28.482128 Å^3
• 极化表面积: 133.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true