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

• ChemBase编号: 524376
• 分子式: C18H18ClN3O
• 平均质量: 327.80802
• 单一同位素质量: 327.11383989
• SMILES: c12c(c(nn1C)C)C(CC(=O)N2)/C=C/C=C/c1ccc(Cl)cc1
• Canonical SMILES: O=C1CC(/C=C/C=C/c2ccc(cc2)Cl)c2c(N1)n(C)nc2C
• InChI: InChI=1S/C18H18ClN3O/c1-12-17-14(11-16(23)20-18(17)22(2)21-12)6-4-3-5-13-7-9-15(19)10-8-13/h3-10,14H,11H2,1-2H3,(H,20,23)/b5-3+,6-4+
• InChIKey: VMDDOPAQMUYEJK-GGWOSOGESA-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]-1,3-dimethyl-1H,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]-1,3-dimethyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dien-1-yl]-1,3-dimethyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.282249
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.326651
• LogD (pH = 7.4): 3.3271325
• Log P: 3.3271391
• 摩尔折射率: 107.0197 cm^3
• 极化性: 35.06113 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: 3.34
• LOG S: -4.44
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3