4-cyclopropyl-1-(2,4-dimethylphenyl)-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one

• ChemBase编号: 115488
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c12c(c(n[nH]c2=O)C2CC2)cnn1c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1ncc2c1c(=O)[nH]nc2C1CC1
• InChI: InChI=1S/C16H16N4O/c1-9-3-6-13(10(2)7-9)20-15-12(8-17-20)14(11-4-5-11)18-19-16(15)21/h3,6-8,11H,4-5H2,1-2H3,(H,19,21)
• InChIKey: RIUKRPWSFRBCSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-1-(2,4-dimethylphenyl)-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one
• IUPAC传统名: 4-cyclopropyl-1-(2,4-dimethylphenyl)-6H-pyrazolo[3,4-d]pyridazin-7-one
• 别名: 4-cyclopropyl-1-(2,4-dimethylphenyl)-1,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one

登记号

• MDL号: MFCD11986571
• PubChem SID: 162100121
• PubChem CID: 33677488

理论计算性质

• Acid pKa: 10.795207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6474907
• LogD (pH = 7.4): 2.647338
• Log P: 2.6474926
• 摩尔折射率: 81.7171 cm^3
• 极化性: 30.394653 Å^3
• 极化表面积: 59.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.61753

产品相关信息

• 纯度: 95+%