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

• ChemBase编号: 122159
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: c12c(C(C(=C(O1)N)C(=O)OC)c1ccc(cc1)O)c(n[nH]2)C
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccc(cc1)O)c(C)n[nH]2
• InChI: InChI=1S/C15H15N3O4/c1-7-10-11(8-3-5-9(19)6-4-8)12(15(20)21-2)13(16)22-14(10)18-17-7/h3-6,11,19H,16H2,1-2H3,(H,17,18)
• InChIKey: NDEIJXLJDIKSLH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216512
• PubChem CID: 4715427

理论计算性质

• Acid pKa: 9.462507
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4080623
• LogD (pH = 7.4): 1.4055606
• Log P: 1.4092956
• 摩尔折射率: 88.3859 cm^3
• 极化性: 29.960947 Å^3
• 极化表面积: 110.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true