2-(2,3-difluorophenyl)-1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 548085
• 分子式: C27H29F2N5O2
• 平均质量: 493.5482664
• 单一同位素质量: 493.22893163
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)Cc1c(c(F)ccc1)F)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)Cc1cccc(c1F)F)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H29F2N5O2/c1-2-34-23-11-12-33(24(35)17-19-7-6-10-22(28)25(19)29)18-21(23)26(30-34)27(36)32-15-13-31(14-16-32)20-8-4-3-5-9-20/h3-10H,2,11-18H2,1H3
• InChIKey: ZYKOEMCSDCFYNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-[(2,3-difluorophenyl)acetyl]-1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1955886
• LogD (pH = 7.4): 3.1991735
• Log P: 3.1992192
• 摩尔折射率: 146.0245 cm^3
• 极化性: 49.606018 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -6.42
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4