2-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline

• ChemBase编号: 414945
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1nc2c(cc1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1ccc2c(n1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C23H27N5O/c1-2-28-21-11-14-26(15-18-10-9-17-7-3-4-8-20(17)24-18)16-19(21)22(25-28)23(29)27-12-5-6-13-27/h3-4,7-10H,2,5-6,11-16H2,1H3
• InChIKey: JHDFHHGXGVLENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
• IUPAC传统名: 2-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
• 别名: 2-{[1-ethyl-3-(1-pyrrolidinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6889098
• LogD (pH = 7.4): 2.4559758
• Log P: 2.4837387
• 摩尔折射率: 125.6027 cm^3
• 极化性: 44.51535 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -4.01
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3