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

• ChemBase编号: 483963
• 分子式: C27H30FN5O2
• 平均质量: 475.5578032
• 单一同位素质量: 475.23835345
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)Cc1c(F)cccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)Cc1ccccc1F)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H30FN5O2/c1-2-33-24-12-13-32(25(34)18-20-8-6-7-11-23(20)28)19-22(24)26(29-33)27(35)31-16-14-30(15-17-31)21-9-4-3-5-10-21/h3-11H,2,12-19H2,1H3
• InChIKey: FWGHOAJWJYZZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(2-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone
• 别名: 1-ethyl-5-[(2-fluorophenyl)acetyl]-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): 3.0528867
• LogD (pH = 7.4): 3.0564716
• Log P: 3.0565174
• 摩尔折射率: 145.8081 cm^3
• 极化性: 49.900364 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: 3.25
• LOG S: -6.09
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4