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

• ChemBase编号: 322510
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c12nc([nH]c1cnn2c1ccccc1)c1ccc(OCC(=O)N)cc1
• Canonical SMILES: NC(=O)COc1ccc(cc1)c1[nH]c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C18H15N5O2/c19-16(24)11-25-14-8-6-12(7-9-14)17-21-15-10-20-23(18(15)22-17)13-4-2-1-3-5-13/h1-10H,11H2,(H2,19,24)(H,21,22)
• InChIKey: RSIMCVFRXMDWOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.265433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8751199
• LogD (pH = 7.4): 1.8890704
• Log P: 1.894475
• 摩尔折射率: 103.0039 cm^3
• 极化性: 36.88971 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: 2.96
• LOG S: -4.16
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5