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

• ChemBase编号: 433917
• 分子式: C16H14ClN3O
• 平均质量: 299.75486
• 单一同位素质量: 299.08253976
• SMILES: c12c(C(CC(=O)N1)/C=C/C=C/c1ccc(Cl)cc1)c[nH]n2
• Canonical SMILES: O=C1CC(/C=C/C=C/c2ccc(cc2)Cl)c2c(N1)n[nH]c2
• InChI: InChI=1S/C16H14ClN3O/c17-13-7-5-11(6-8-13)3-1-2-4-12-9-15(21)19-16-14(12)10-18-20-16/h1-8,10,12H,9H2,(H2,18,19,20,21)/b3-1+,4-2+
• InChIKey: SNJLNMATSKRGIV-ZPUQHVIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.511447
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5772455
• LogD (pH = 7.4): 3.5772274
• Log P: 3.5772595
• 摩尔折射率: 88.2724 cm^3
• 极化性: 31.540733 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 3.43
• LOG S: -4.31
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3