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

• ChemBase编号: 405565
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1c2c(ncc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C29H31N5O2/c35-29(33-16-18-36-19-17-33)28-25-21-32(20-23-10-13-30-26-9-5-4-8-24(23)26)14-12-27(25)34(31-28)15-11-22-6-2-1-3-7-22/h1-10,13H,11-12,14-21H2
• InChIKey: ZWXYHGOOYGOXCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
• IUPAC传统名: 4-{[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
• 别名: 4-{[3-(4-morpholinylcarbonyl)-1-(2-phenylethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4799612
• LogD (pH = 7.4): 3.1020598
• Log P: 3.4342952
• 摩尔折射率: 152.2774 cm^3
• 极化性: 54.727093 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.64
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6