2,6-dimethyl-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}quinoline

• ChemBase编号: 745599
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: C(=O)(N1Cc2c([nH]nc2)CC1)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C18H18N4O/c1-11-3-4-17-14(7-11)15(8-12(2)20-17)18(23)22-6-5-16-13(10-22)9-19-21-16/h3-4,7-9H,5-6,10H2,1-2H3,(H,19,21)
• InChIKey: MUXKPMSLDXBBPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8284127
• LogD (pH = 7.4): 1.8334638
• Log P: 1.8335297
• 摩尔折射率: 90.0813 cm^3
• 极化性: 34.50311 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1