2-(4-methylphenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}quinoline

• ChemBase编号: 554699
• 分子式: C23H20N4O
• 平均质量: 368.4311
• 单一同位素质量: 368.16371128
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccc(cc1)C)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C23H20N4O/c1-15-6-8-16(9-7-15)22-12-19(18-4-2-3-5-21(18)25-22)23(28)27-11-10-20-17(14-27)13-24-26-20/h2-9,12-13H,10-11,14H2,1H3,(H,24,26)
• InChIKey: LRHUPLBNPIVXOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.643558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.073487
• LogD (pH = 7.4): 4.0737553
• Log P: 4.073759
• 摩尔折射率: 109.6883 cm^3
• 极化性: 43.759552 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2