2,7,8-trimethyl-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}quinoline

• ChemBase编号: 823186
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C(=O)(N1Cc2c([nH]nc2)CC1)c1c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCc3c(C2)cn[nH]3)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C19H20N4O/c1-11-4-5-15-16(8-12(2)21-18(15)13(11)3)19(24)23-7-6-17-14(10-23)9-20-22-17/h4-5,8-9H,6-7,10H2,1-3H3,(H,20,22)
• InChIKey: AKQIAEBMGMZIGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,8-trimethyl-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}quinoline
• IUPAC传统名: 2,7,8-trimethyl-4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}quinoline
• 别名: 2,7,8-trimethyl-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): 2.3378067
• LogD (pH = 7.4): 2.3468337
• Log P: 2.346951
• 摩尔折射率: 95.1225 cm^3
• 极化性: 36.26875 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: 2.68
• LOG S: -3.82
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1