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

• ChemBase编号: 335790
• 分子式: C18H14ClFN4O
• 平均质量: 356.7813632
• 单一同位素质量: 356.08401699
• SMILES: c12c(C(c3c(Cl)cncc3)CC(=O)N2)cnn1Cc1cc(F)ccc1
• Canonical SMILES: O=C1Nc2n(ncc2C(C1)c1ccncc1Cl)Cc1cccc(c1)F
• InChI: InChI=1S/C18H14ClFN4O/c19-16-9-21-5-4-13(16)14-7-17(25)23-18-15(14)8-22-24(18)10-11-2-1-3-12(20)6-11/h1-6,8-9,14H,7,10H2,(H,23,25)
• InChIKey: OXFIVUWVZCSZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloropyridin-4-yl)-1-[(3-fluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(3-chloropyridin-4-yl)-1-[(3-fluorophenyl)methyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(3-chloropyridin-4-yl)-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: 13.228543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7059453
• LogD (pH = 7.4): 2.708112
• Log P: 2.7081404
• 摩尔折射率: 104.4631 cm^3
• 极化性: 34.777836 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3