5-[5-chloro-2-(prop-2-en-1-yloxy)phenyl]-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 634472
• 分子式: C14H13ClN4O
• 平均质量: 288.73222
• 单一同位素质量: 288.07778874
• SMILES: c12nc([nH]c1cnn2C)c1c(ccc(c1)Cl)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1c1[nH]c2c(n1)n(nc2)C)Cl
• InChI: InChI=1S/C14H13ClN4O/c1-3-6-20-12-5-4-9(15)7-10(12)13-17-11-8-16-19(2)14(11)18-13/h3-5,7-8H,1,6H2,2H3,(H,17,18)
• InChIKey: VXDCQPPGMZOVTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-chloro-2-(prop-2-en-1-yloxy)phenyl]-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-[5-chloro-2-(prop-2-en-1-yloxy)phenyl]-1-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-[2-(allyloxy)-5-chlorophenyl]-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.954792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8852026
• LogD (pH = 7.4): 2.8901126
• Log P: 2.9007704
• 摩尔折射率: 99.6063 cm^3
• 极化性: 30.635792 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.33
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4