2-[5-(2,7,8-trimethylquinoline-4-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 550448
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(c(cc3)C)C)Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C20H22N4O2/c1-12-4-5-16-17(8-13(2)22-19(16)14(12)3)20(26)23-10-15-9-21-24(6-7-25)18(15)11-23/h4-5,8-9,25H,6-7,10-11H2,1-3H3
• InChIKey: FCIAKWCZQILFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,7,8-trimethylquinoline-4-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(2,7,8-trimethylquinoline-4-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-[(2,7,8-trimethylquinolin-4-yl)carbonyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7116879
• LogD (pH = 7.4): 1.7204525
• Log P: 1.7205654
• 摩尔折射率: 111.7654 cm^3
• 极化性: 38.638668 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.29
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3