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

• ChemBase编号: 523882
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: c12c(CN(C2)C(=O)Cc2cc(sc2)C(=O)C)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H17N3O3S/c1-10(20)14-4-11(9-22-14)5-15(21)17-7-12-6-16-18(2-3-19)13(12)8-17/h4,6,9,19H,2-3,5,7-8H2,1H3
• InChIKey: SSFFMZZUJWJSMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-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-(5-acetylthiophen-3-yl)-1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethanone
• 别名: 1-(4-{2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.795693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14465894
• LogD (pH = 7.4): -0.14460856
• Log P: -0.1446079
• 摩尔折射率: 94.5143 cm^3
• 极化性: 31.278614 Å^3
• 极化表面积: 75.43 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: -0.78
• LOG S: -2.17
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5