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

• ChemBase编号: 428744
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C15H21N5O2/c1-10-11(2)17-20(12(10)3)9-15(22)18-7-13-6-16-19(4-5-21)14(13)8-18/h6,21H,4-5,7-9H2,1-3H3
• InChIKey: JDELUECVLSYRLQ-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-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 2-[5-[(3,4,5-trimethyl-1H-pyrazol-1-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5049879
• LogD (pH = 7.4): -0.50271785
• Log P: -0.5026888
• 摩尔折射率: 105.6844 cm^3
• 极化性: 30.935143 Å^3
• 极化表面积: 76.18 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: 0.02
• LOG S: -2.74
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4