3-(furan-2-yl)-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 768449
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c12c(NC(=O)CC2c2cc(Cn3nccc3)ccc2)[nH]nc1c1occc1
• Canonical SMILES: O=C1Nc2[nH]nc(c2C(C1)c1cccc(c1)Cn1cccn1)c1ccco1
• InChI: InChI=1S/C20H17N5O2/c26-17-11-15(14-5-1-4-13(10-14)12-25-8-3-7-21-25)18-19(16-6-2-9-27-16)23-24-20(18)22-17/h1-10,15H,11-12H2,(H2,22,23,24,26)
• InChIKey: HLXLISAENWQCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-(furan-2-yl)-4-[3-(pyrazol-1-ylmethyl)phenyl]-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-(2-furyl)-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 9.492308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.576401
• LogD (pH = 7.4): 2.5731595
• Log P: 2.5765724
• 摩尔折射率: 112.4413 cm^3
• 极化性: 38.70834 Å^3
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.47
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 4