2-(4-chlorophenyl)-1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 418409
• 分子式: C27H30ClN5O2
• 平均质量: 492.0124
• 单一同位素质量: 491.20880291
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)Cc1ccc(Cl)cc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)Cc1ccc(cc1)Cl)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H30ClN5O2/c1-2-33-24-12-13-32(25(34)18-20-8-10-21(28)11-9-20)19-23(24)26(29-33)27(35)31-16-14-30(15-17-31)22-6-4-3-5-7-22/h3-11H,2,12-19H2,1H3
• InChIKey: VBOVERJGWLAYQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-[(4-chlorophenyl)acetyl]-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): 3.5142295
• LogD (pH = 7.4): 3.5178142
• Log P: 3.5178602
• 摩尔折射率: 150.3965 cm^3
• 极化性: 52.10123 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -6.59
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4