5-[3-(cyclopentyloxy)phenyl]-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 705664
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c12nc([nH]c1cnn2C)c1cc(OC2CCCC2)ccc1
• Canonical SMILES: Cn1ncc2c1nc([nH]2)c1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C16H18N4O/c1-20-16-14(10-17-20)18-15(19-16)11-5-4-8-13(9-11)21-12-6-2-3-7-12/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,18,19)
• InChIKey: LWWKSJPZSQCNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(cyclopentyloxy)phenyl]-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-[3-(cyclopentyloxy)phenyl]-1-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-[3-(cyclopentyloxy)phenyl]-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.275353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8915403
• LogD (pH = 7.4): 2.9147642
• Log P: 2.9201777
• 摩尔折射率: 102.052 cm^3
• 极化性: 31.974516 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.67
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3