2-(4-{1-cyclopentyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 748289
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12nc([nH]c1cnn2C1CCCC1)c1ccc(OCC(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)c1nc2c([nH]1)cnn2C1CCCC1
• InChI: InChI=1S/C21H25N5O2/c27-19(25-11-3-4-12-25)14-28-17-9-7-15(8-10-17)20-23-18-13-22-26(21(18)24-20)16-5-1-2-6-16/h7-10,13,16H,1-6,11-12,14H2,(H,23,24)
• InChIKey: WQOGYIPYRJUEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-cyclopentyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{1-cyclopentyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenoxy)-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-cyclopentyl-5-{4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]phenyl}-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.371606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4110713
• LogD (pH = 7.4): 2.4398866
• Log P: 2.4443681
• 摩尔折射率: 127.2932 cm^3
• 极化性: 41.652115 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 3.55
• LOG S: -5.0
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5