2-(5-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 720023
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12c(CN(c3c4c(nc(c3)C)cc3c(c4)OCO3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cc(C)nc2c1cc1OCOc1c2
• InChI: InChI=1S/C18H18N4O3/c1-11-4-15(13-5-17-18(25-10-24-17)6-14(13)20-11)21-8-12-7-19-22(2-3-23)16(12)9-21/h4-7,23H,2-3,8-10H2,1H3
• InChIKey: ZYAKFNUGSLCIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-(6-methyl[1,3]dioxolo[4,5-g]quinolin-8-yl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.3948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.66395813
• LogD (pH = 7.4): -0.0820883
• Log P: 1.1270076
• 摩尔折射率: 103.0067 cm^3
• 极化性: 35.871986 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.0
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3