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

• ChemBase编号: 372500
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c12c(C(c3cocc3)CC(=O)N2)cnn1Cc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)Cn1ncc2c1NC(=O)CC2c1cocc1
• InChI: InChI=1S/C20H21N3O5/c1-25-16-5-4-12(18(26-2)19(16)27-3)10-23-20-15(9-21-23)14(8-17(24)22-20)13-6-7-28-11-13/h4-7,9,11,14H,8,10H2,1-3H3,(H,22,24)
• InChIKey: SGTDAHXNHUHDJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.227817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8462511
• LogD (pH = 7.4): 1.8462967
• Log P: 1.8462979
• 摩尔折射率: 113.5018 cm^3
• 极化性: 38.555763 Å^3
• 极化表面积: 87.75 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.02
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 6