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

• ChemBase编号: 122156
• 分子式: C18H14N4O2
• 平均质量: 318.32936
• 单一同位素质量: 318.11167571
• SMILES: c12c(C(C(=C(O1)N)C#N)c1c3c(ccc1O)cccc3)c(n[nH]2)C
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1c(O)ccc3c1cccc3)c(C)n[nH]2
• InChI: InChI=1S/C18H14N4O2/c1-9-14-16(12(8-19)17(20)24-18(14)22-21-9)15-11-5-3-2-4-10(11)6-7-13(15)23/h2-7,16,23H,20H2,1H3,(H,21,22)
• InChIKey: DFTOBTKXBBLOHK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216509
• PubChem CID: 4715116

理论计算性质

• Acid pKa: 9.001038
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.243317
• LogD (pH = 7.4): 2.2334697
• Log P: 2.2441604
• 摩尔折射率: 99.0463 cm^3
• 极化性: 34.638298 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