8-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline

• ChemBase编号: 480618
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c2ncccc2ccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)ccc(c2)c1n[nH]c2c1CN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C23H20N4O2/c1-3-15-5-2-9-24-22(15)17(4-1)12-27-10-8-19-18(13-27)23(26-25-19)16-6-7-20-21(11-16)29-14-28-20/h1-7,9,11H,8,10,12-14H2,(H,25,26)
• InChIKey: YJLOALKJGAFLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
• IUPAC传统名: 8-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
• 别名: 8-{[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline

理论计算性质

JChem

• Acid pKa: 14.395094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4798926
• LogD (pH = 7.4): 3.125132
• Log P: 3.4884517
• 摩尔折射率: 110.6506 cm^3
• 极化性: 44.884644 Å^3
• 极化表面积: 63.27 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: 3.46
• LOG S: -4.06
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3