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

• ChemBase编号: 337445
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12c(CN(C(=O)Cc3c([nH]c4c3cccc4)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N4O2/c1-12-15(14-4-2-3-5-16(14)20-12)8-18(24)21-10-13-9-19-22(6-7-23)17(13)11-21/h2-5,9,20,23H,6-8,10-11H2,1H3
• InChIKey: KIUBAISFPFUOIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.339561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6831355
• LogD (pH = 7.4): 0.6831859
• Log P: 0.68318653
• 摩尔折射率: 103.4578 cm^3
• 极化性: 35.74998 Å^3
• 极化表面积: 74.15 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: 3
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.05
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4