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

• ChemBase编号: 550695
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c2ncccc2ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C23H22N4O/c1-28-19-9-3-6-17(13-19)23-20-15-27(12-10-21(20)25-26-23)14-18-7-2-5-16-8-4-11-24-22(16)18/h2-9,11,13H,10,12,14-15H2,1H3,(H,25,26)
• InChIKey: WWAXINNKEFYIEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6899743
• LogD (pH = 7.4): 3.3388622
• Log P: 3.707547
• 摩尔折射率: 111.3469 cm^3
• 极化性: 45.00193 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.43
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3