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

• ChemBase编号: 371735
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12nc([nH]c1cnn2C(CC)C)c1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: CCC(n1ncc2c1nc([nH]2)c1ccc(cc1)OCC(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H25N5O3/c1-3-14(2)25-20-17(12-21-25)22-19(23-20)15-4-6-16(7-5-15)28-13-18(26)24-8-10-27-11-9-24/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: MCINIAHFYPLPCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(butan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-2-{4-[1-(sec-butyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}ethanone
• 别名: 1-sec-butyl-5-{4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.372158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7278494
• LogD (pH = 7.4): 1.7567956
• Log P: 1.7612736
• 摩尔折射率: 126.1049 cm^3
• 极化性: 41.23657 Å^3
• 极化表面积: 85.27 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.73
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 6