3-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenol

• ChemBase编号: 440318
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c12c([nH]c(n1)c1cc(O)ccc1)c(nn2C1CCCC1)C
• Canonical SMILES: Oc1cccc(c1)c1[nH]c2c(n1)n(nc2C)C1CCCC1
• InChI: InChI=1S/C16H18N4O/c1-10-14-16(20(19-10)12-6-2-3-7-12)18-15(17-14)11-5-4-8-13(21)9-11/h4-5,8-9,12,21H,2-3,6-7H2,1H3,(H,17,18)
• InChIKey: ZIBSWAJNLKXVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenol
• IUPAC传统名: 3-{1-cyclopentyl-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenol
• 别名: 3-(1-cyclopentyl-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.989911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.877956
• LogD (pH = 7.4): 2.8952045
• Log P: 2.905654
• 摩尔折射率: 102.1612 cm^3
• 极化性: 31.820702 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.78
• LOG S: -3.91
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 2