3-cyclopropyl-4-(8-methoxy-2H-chromen-3-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 778287
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2C1=Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(=C2)C1CC(=O)Nc2c1c(nn2C)C1CC1
• InChI: InChI=1S/C20H21N3O3/c1-23-20-17(18(22-23)11-6-7-11)14(9-16(24)21-20)13-8-12-4-3-5-15(25-2)19(12)26-10-13/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,21,24)
• InChIKey: NUCMOYIFPUVXLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-4-(8-methoxy-2H-chromen-3-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-cyclopropyl-4-(8-methoxy-2H-chromen-3-yl)-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-cyclopropyl-4-(8-methoxy-2H-chromen-3-yl)-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.267273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.141235
• LogD (pH = 7.4): 2.1414957
• Log P: 2.1414998
• 摩尔折射率: 110.0173 cm^3
• 极化性: 37.03369 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.54
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3