1-[5-(3-chloro-4-fluorobenzoyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine

• ChemBase编号: 585508
• 分子式: C26H27ClFN5O2
• 平均质量: 495.9762832
• 单一同位素质量: 495.18373103
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)c1cc(c(cc1)F)Cl)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1ccc(c(c1)Cl)F)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H27ClFN5O2/c1-2-33-23-10-11-32(25(34)18-8-9-22(28)21(27)16-18)17-20(23)24(29-33)26(35)31-14-12-30(13-15-31)19-6-4-3-5-7-19/h3-9,16H,2,10-15,17H2,1H3
• InChIKey: IYLDEWVAWHUHEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-chloro-4-fluorobenzoyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[5-(3-chloro-4-fluorobenzoyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 5-(3-chloro-4-fluorobenzoyl)-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): 3.676766
• LogD (pH = 7.4): 3.6803508
• Log P: 3.6803968
• 摩尔折射率: 146.5615 cm^3
• 极化性: 49.786133 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -6.75
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3