2-{2-[3-methyl-1-(2-methylphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}acetamide

• ChemBase编号: 362304
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12c([nH]c(n2)c2c(OCC(=O)N)cccc2)c(nn1c1c(C)cccc1)C
• Canonical SMILES: NC(=O)COc1ccccc1c1[nH]c2c(n1)n(nc2C)c1ccccc1C
• InChI: InChI=1S/C20H19N5O2/c1-12-7-3-5-9-15(12)25-20-18(13(2)24-25)22-19(23-20)14-8-4-6-10-16(14)27-11-17(21)26/h3-10H,11H2,1-2H3,(H2,21,26)(H,22,23)
• InChIKey: MWYDQXZVSSUDPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.763242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.529835
• LogD (pH = 7.4): 2.523028
• Log P: 2.5392666
• 摩尔折射率: 112.6366 cm^3
• 极化性: 40.42613 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.54
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5