4-[(benzyloxy)methyl]-1-methyl-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 649498
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(c(nn1C)c1ccccc1)C(CC(=O)N2)COCc1ccccc1
• Canonical SMILES: O=C1CC(COCc2ccccc2)c2c(N1)n(C)nc2c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-24-21-19(20(23-24)16-10-6-3-7-11-16)17(12-18(25)22-21)14-26-13-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,22,25)
• InChIKey: SVVNBMYWHMJSNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.225786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.362679
• LogD (pH = 7.4): 3.3627381
• Log P: 3.3627393
• 摩尔折射率: 112.8709 cm^3
• 极化性: 39.820736 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.21
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5