2-[5-(4-methylquinolin-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 452459
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c12c(CN(c3nc4c(c(c3)C)cccc4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C17H18N4O/c1-12-8-17(19-15-5-3-2-4-14(12)15)20-10-13-9-18-21(6-7-22)16(13)11-20/h2-5,8-9,22H,6-7,10-11H2,1H3
• InChIKey: LYQUJBSSVODGNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-methylquinolin-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(4-methylquinolin-2-yl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(4-methylquinolin-2-yl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4941239
• LogD (pH = 7.4): 2.4292133
• Log P: 2.4802828
• 摩尔折射率: 98.003 cm^3
• 极化性: 33.41638 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.28
• LOG S: -1.59
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3