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

• ChemBase编号: 459235
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c12c([nH]c(n1)c1ccc(OCC(=O)N)cc1)c(nn2c1ccccc1)C
• Canonical SMILES: NC(=O)COc1ccc(cc1)c1[nH]c2c(n1)n(nc2C)c1ccccc1
• InChI: InChI=1S/C19H17N5O2/c1-12-17-19(24(23-12)14-5-3-2-4-6-14)22-18(21-17)13-7-9-15(10-8-13)26-11-16(20)25/h2-10H,11H2,1H3,(H2,20,25)(H,21,22)
• InChIKey: HUNQBANRIOJMSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.146338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.005133
• LogD (pH = 7.4): 2.0188122
• Log P: 2.0258453
• 摩尔折射率: 107.5954 cm^3
• 极化性: 38.65306 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: 3.23
• LOG S: -4.49
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5