2-{1-[(3-chlorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-6-methoxyphenol

• ChemBase编号: 484898
• 分子式: C18H15ClN4O2
• 平均质量: 354.7903
• 单一同位素质量: 354.08835342
• SMILES: c12nc([nH]c1cnn2Cc1cc(Cl)ccc1)c1c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)c1[nH]c2c(n1)n(nc2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H15ClN4O2/c1-25-15-7-3-6-13(16(15)24)17-21-14-9-20-23(18(14)22-17)10-11-4-2-5-12(19)8-11/h2-9,24H,10H2,1H3,(H,21,22)
• InChIKey: LRHGBNZIAQSADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-chlorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-6-methoxyphenol
• IUPAC传统名: 2-{1-[(3-chlorophenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}-6-methoxyphenol
• 别名: 2-[1-(3-chlorobenzyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.734057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5764377
• LogD (pH = 7.4): 3.5720732
• Log P: 3.5904284
• 摩尔折射率: 117.0371 cm^3
• 极化性: 37.397594 Å^3
• 极化表面积: 75.96 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: 4
• 质子供体: 2
• Log P: 3.85
• LOG S: -5.07
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 4