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

• ChemBase编号: 837748
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12c(c(nn2c2ccccc2)C(C)C)[nH]c(n1)c1c(OCC(=O)N)cccc1
• Canonical SMILES: NC(=O)COc1ccccc1c1[nH]c2c(n1)n(nc2C(C)C)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-13(2)18-19-21(26(25-18)14-8-4-3-5-9-14)24-20(23-19)15-10-6-7-11-16(15)28-12-17(22)27/h3-11,13H,12H2,1-2H3,(H2,22,27)(H,23,24)
• InChIKey: AUAVWOYMZLIBHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.705058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2602398
• LogD (pH = 7.4): 3.2508838
• Log P: 3.2693672
• 摩尔折射率: 116.7968 cm^3
• 极化性: 42.34895 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -5.01
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6