2-[5-(7-chloro-4-methylquinolin-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 522283
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: c12c(CN(c3nc4c(c(c3)C)ccc(c4)Cl)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cc(C)c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C17H17ClN4O/c1-11-6-17(20-15-7-13(18)2-3-14(11)15)21-9-12-8-19-22(4-5-23)16(12)10-21/h2-3,6-8,23H,4-5,9-10H2,1H3
• InChIKey: AEFGARBWOGLDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(7-chloro-4-methylquinolin-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(7-chloro-4-methylquinolin-2-yl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(7-chloro-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): 2.7209532
• LogD (pH = 7.4): 3.0770974
• Log P: 3.0843275
• 摩尔折射率: 102.8078 cm^3
• 极化性: 35.271317 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: 1.03
• LOG S: -2.48
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3