4-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 550318
• 分子式: C18H13N3O2
• 平均质量: 303.31472
• 单一同位素质量: 303.10077667
• SMILES: c12c(NC(=O)CC1c1c3oc4c(c3ccc1)cccc4)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C18H13N3O2/c22-16-8-13(14-9-19-21-18(14)20-16)12-6-3-5-11-10-4-1-2-7-15(10)23-17(11)12/h1-7,9,13H,8H2,(H2,19,20,21,22)
• InChIKey: SINMBXKBGGHUPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-dibenzo[b,d]furan-4-yl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.5091505
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.014071
• LogD (pH = 7.4): 3.0140524
• Log P: 3.0140848
• 摩尔折射率: 87.9992 cm^3
• 极化性: 34.637486 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.45
• LOG S: -5.47
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 1