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

• ChemBase编号: 719424
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12c(CN(C(=O)c3cc4c(nc3)CCCC4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C17H20N4O2/c22-6-5-21-16-11-20(10-14(16)9-19-21)17(23)13-7-12-3-1-2-4-15(12)18-8-13/h7-9,22H,1-6,10-11H2
• InChIKey: OBFUSWFTTGCLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)-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): 0.47073698
• LogD (pH = 7.4): 0.51263237
• Log P: 0.5131956
• 摩尔折射率: 98.0717 cm^3
• 极化性: 32.344463 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: -0.34
• LOG S: -2.5
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3