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

• ChemBase编号: 440479
• 分子式: C26H26F3N5O2
• 平均质量: 497.5121496
• 单一同位素质量: 497.20385976
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1c(c(ccc1F)F)F)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1c(F)ccc(c1F)F)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H26F3N5O2/c1-2-34-21-10-11-33(25(35)22-19(27)8-9-20(28)23(22)29)16-18(21)24(30-34)26(36)32-14-12-31(13-15-32)17-6-4-3-5-7-17/h3-9H,2,10-16H2,1H3
• InChIKey: NITUZRYBZHZJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(2,3,6-trifluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(2,3,6-trifluorobenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-5-(2,3,6-trifluorobenzoyl)-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): 3.3581252
• LogD (pH = 7.4): 3.36171
• Log P: 3.3617558
• 摩尔折射率: 142.1895 cm^3
• 极化性: 47.321854 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: 2.28
• LOG S: -6.85
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3