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

• ChemBase编号: 483554
• 分子式: C26H28FN5O2
• 平均质量: 461.5312232
• 单一同位素质量: 461.22270338
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)c1cc(F)ccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1cccc(c1)F)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H28FN5O2/c1-2-32-23-11-12-31(25(33)19-7-6-8-20(27)17-19)18-22(23)24(28-32)26(34)30-15-13-29(14-16-30)21-9-4-3-5-10-21/h3-10,17H,2,11-16,18H2,1H3
• InChIKey: UOFDHXWCOCBTIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(3-fluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(3-fluorobenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-5-(3-fluorobenzoyl)-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): 3.0727212
• LogD (pH = 7.4): 3.076306
• Log P: 3.0763521
• 摩尔折射率: 141.7567 cm^3
• 极化性: 47.852795 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: 2.03
• LOG S: -6.05
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3