1-(cyclopropylmethyl)-4-[4-(pyridin-2-ylmethoxy)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 498526
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12c(C(CC(=O)N2)c2ccc(OCc3ncccc3)cc2)cnn1CC1CC1
• Canonical SMILES: O=C1CC(c2ccc(cc2)OCc2ccccn2)c2c(N1)n(nc2)CC1CC1
• InChI: InChI=1S/C22H22N4O2/c27-21-11-19(20-12-24-26(22(20)25-21)13-15-4-5-15)16-6-8-18(9-7-16)28-14-17-3-1-2-10-23-17/h1-3,6-10,12,15,19H,4-5,11,13-14H2,(H,25,27)
• InChIKey: AXKUHZUAODAVCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.260833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6578457
• LogD (pH = 7.4): 2.6656702
• Log P: 2.6657715
• 摩尔折射率: 117.3249 cm^3
• 极化性: 40.48593 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.8
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6