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

• ChemBase编号: 718292
• 分子式: C28H31N7O
• 平均质量: 481.59204
• 单一同位素质量: 481.25900865
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1c2nccnc2ccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1cccc2c1nccn2)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H31N7O/c1-2-35-25-11-14-32(19-21-7-6-10-24-26(21)30-13-12-29-24)20-23(25)27(31-35)28(36)34-17-15-33(16-18-34)22-8-4-3-5-9-22/h3-10,12-13H,2,11,14-20H2,1H3
• InChIKey: USYYMXMUDGICDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoxaline
• IUPAC传统名: 5-{[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoxaline
• 别名: 5-({1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}methyl)quinoxaline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2268982
• LogD (pH = 7.4): 2.702022
• Log P: 2.9028869
• 摩尔折射率: 152.6036 cm^3
• 极化性: 54.36167 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -4.99
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4