3-(2-ethyl-1H-imidazol-1-yl)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one

• ChemBase编号: 700552
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c12c(CN(C2)C(=O)CCn2c(ncc2)CC)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C15H21N5O2/c1-2-14-16-4-6-18(14)5-3-15(22)19-10-12-9-17-20(7-8-21)13(12)11-19/h4,6,9,21H,2-3,5,7-8,10-11H2,1H3
• InChIKey: MENMZKLNIHOXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
• 别名: 2-[5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-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): -1.6030884
• LogD (pH = 7.4): -0.80602306
• Log P: -0.6090824
• 摩尔折射率: 93.6171 cm^3
• 极化性: 31.094376 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 1
• Log P: -1.07
• LOG S: -1.81
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6