2-(4-{[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 766665
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1ccc(OCC(=O)N2CCCCC2)cc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1ccc(cc1)OCC(=O)N1CCCCC1
• InChI: InChI=1S/C21H28N4O3/c26-11-10-25-20-15-23(14-18(20)12-22-25)13-17-4-6-19(7-5-17)28-16-21(27)24-8-2-1-3-9-24/h4-7,12,26H,1-3,8-11,13-16H2
• InChIKey: CEPPOKYPDAIRBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethanone
• 别名: 2-[5-[4-(2-oxo-2-piperidin-1-ylethoxy)benzyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.367764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35197043
• LogD (pH = 7.4): 0.84723574
• Log P: 0.85918987
• 摩尔折射率: 119.1465 cm^3
• 极化性: 41.31952 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.36
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7