4-[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,5,7-trimethylquinoline

• ChemBase编号: 356480
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1c3c(nc(c1)C)cc(cc3C)C)C2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1cc(C)nc2c1c(C)cc(c2)C)C(=O)N1CCCC1
• InChI: InChI=1S/C26H31N5O2/c1-5-31-22-8-11-30(15-20(22)24(28-31)26(33)29-9-6-7-10-29)25(32)19-14-18(4)27-21-13-16(2)12-17(3)23(19)21/h12-14H,5-11,15H2,1-4H3
• InChIKey: YJSZALOEFWMQDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8903918
• LogD (pH = 7.4): 2.9167287
• Log P: 2.9170754
• 摩尔折射率: 141.1279 cm^3
• 极化性: 49.341885 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -7.32
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2