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

• ChemBase编号: 356676
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c12c(cnn1Cc1cc(F)ccc1)C(CC(=O)N2)COCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc2c1NC(=O)CC2COCc1ccccc1
• InChI: InChI=1S/C21H20FN3O2/c22-18-8-4-7-16(9-18)12-25-21-19(11-23-25)17(10-20(26)24-21)14-27-13-15-5-2-1-3-6-15/h1-9,11,17H,10,12-14H2,(H,24,26)
• InChIKey: QXMHWVFYAXQONK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.255438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1967902
• LogD (pH = 7.4): 3.1968377
• Log P: 3.1968389
• 摩尔折射率: 112.9357 cm^3
• 极化性: 38.11126 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.18
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6