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

• ChemBase编号: 122271
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: c12c(C(C(=C(O1)N)C#N)c1ccc(cc1)OC)c(n[nH]2)C
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1ccc(cc1)OC)c(C)n[nH]2
• InChI: InChI=1S/C15H14N4O2/c1-8-12-13(9-3-5-10(20-2)6-4-9)11(7-16)14(17)21-15(12)19-18-8/h3-6,13H,17H2,1-2H3,(H,18,19)
• InChIKey: IGGISYUBGOYLQH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216624
• PubChem CID: 2865146

理论计算性质

• Acid pKa: 10.633844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3998659
• LogD (pH = 7.4): 1.4003217
• Log P: 1.4005778
• 摩尔折射率: 87.0784 cm^3
• 极化性: 29.071175 Å^3
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true