1-[5-(3-chloro-2-fluorobenzoyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine

• ChemBase编号: 528664
• 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(C(=O)c1c(c(Cl)ccc1)F)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1cccc(c1F)Cl)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H27ClFN5O2/c1-2-33-22-11-12-32(25(34)19-9-6-10-21(27)23(19)28)17-20(22)24(29-33)26(35)31-15-13-30(14-16-31)18-7-4-3-5-8-18/h3-10H,2,11-17H2,1H3
• InChIKey: OJIPFKJNADCCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-chloro-2-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-2-fluorobenzoyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 5-(3-chloro-2-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): 3.6767662
• LogD (pH = 7.4): 3.6803508
• Log P: 3.6803968
• 摩尔折射率: 146.5615 cm^3
• 极化性: 49.78798 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: -6.94
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3