8-methoxy-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}quinoline

• ChemBase编号: 437350
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c12c([nH]nc2)CCN(C1)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C17H18N4O/c1-22-16-4-2-3-12-5-6-14(19-17(12)16)11-21-8-7-15-13(10-21)9-18-20-15/h2-6,9H,7-8,10-11H2,1H3,(H,18,20)
• InChIKey: SOIIBYFBSSWPFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.031632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.061246265
• LogD (pH = 7.4): 1.5464725
• Log P: 1.7559432
• 摩尔折射率: 86.0605 cm^3
• 极化性: 33.96394 Å^3
• 极化表面积: 54.04 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: 2.08
• LOG S: -2.63
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2