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

• ChemBase编号: 407434
• 分子式: C26H28ClN5O2
• 平均质量: 477.98582
• 单一同位素质量: 477.19315284
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1c(Cl)cccc1)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1ccccc1Cl)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H28ClN5O2/c1-2-32-23-12-13-31(25(33)20-10-6-7-11-22(20)27)18-21(23)24(28-32)26(34)30-16-14-29(15-17-30)19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3
• InChIKey: HQZRFWPMGDSUIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-chlorobenzoyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[5-(2-chlorobenzoyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 5-(2-chlorobenzoyl)-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): 3.534064
• LogD (pH = 7.4): 3.537649
• Log P: 3.5376947
• 摩尔折射率: 146.3451 cm^3
• 极化性: 50.069912 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: 2.6
• LOG S: -6.52
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3