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

• ChemBase编号: 847499
• 分子式: C17H14ClN3OS
• 平均质量: 343.83056
• 单一同位素质量: 343.05461076
• SMILES: c12c(C(c3cscc3)CC(=O)N2)cnn1Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CC(c2ccsc2)c2c(N1)n(nc2)Cc1ccccc1Cl
• InChI: InChI=1S/C17H14ClN3OS/c18-15-4-2-1-3-11(15)9-21-17-14(8-19-21)13(7-16(22)20-17)12-5-6-23-10-12/h1-6,8,10,13H,7,9H2,(H,20,22)
• InChIKey: IHBWAACRQLFANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-4-(thiophen-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-4-(thiophen-3-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-(2-chlorobenzyl)-4-(3-thienyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.228435
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.563506
• LogD (pH = 7.4): 3.5635514
• Log P: 3.5635526
• 摩尔折射率: 103.5094 cm^3
• 极化性: 34.619343 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.7
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3