2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethan-1-one

• ChemBase编号: 344800
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12c(CN(C2)C(=O)Cc2c3c(oc2)cc(cc3C)C)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Cc1coc2c1c(C)cc(c2)C
• InChI: InChI=1S/C19H21N3O3/c1-12-5-13(2)19-14(11-25-17(19)6-12)7-18(24)21-9-15-8-20-22(3-4-23)16(15)10-21/h5-6,8,11,23H,3-4,7,9-10H2,1-2H3
• InChIKey: BWIGRPRKBOOLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethan-1-one
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethanone
• 别名: 2-[5-[(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5707784
• LogD (pH = 7.4): 1.5708288
• Log P: 1.5708294
• 摩尔折射率: 106.1451 cm^3
• 极化性: 36.690063 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.0
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 4