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

• ChemBase编号: 477345
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: c12c([nH]c(n1)c1c(ccc(c1)O)OC)c(nn2Cc1c(Cl)cccc1)C
• Canonical SMILES: COc1ccc(cc1c1nc2c([nH]1)c(nn2Cc1ccccc1Cl)C)O
• InChI: InChI=1S/C19H17ClN4O2/c1-11-17-19(24(23-11)10-12-5-3-4-6-15(12)20)22-18(21-17)14-9-13(25)7-8-16(14)26-2/h3-9,25H,10H2,1-2H3,(H,21,22)
• InChIKey: OSTFPBGIPAPYAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.729188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7073183
• LogD (pH = 7.4): 3.7037404
• Log P: 3.7217984
• 摩尔折射率: 121.6286 cm^3
• 极化性: 39.160793 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: 4.3
• LOG S: -4.99
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 4