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

• ChemBase编号: 368030
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)c1cc2c(OCO2)cc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1ccc2c(c1)OCO2)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H29N5O4/c1-2-32-22-10-11-31(26(33)19-8-9-23-24(16-19)36-18-35-23)17-21(22)25(28-32)27(34)30-14-12-29(13-15-30)20-6-4-3-5-7-20/h3-9,16H,2,10-15,17-18H2,1H3
• InChIKey: LFZQXLHYTKNQSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2H-1,3-benzodioxole-5-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[5-(2H-1,3-benzodioxole-5-carbonyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 5-(1,3-benzodioxol-5-ylcarbonyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.553253
• LogD (pH = 7.4): 2.5568376
• Log P: 2.5568836
• 摩尔折射率: 147.3072 cm^3
• 极化性: 50.666588 Å^3
• 极化表面积: 80.14 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: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -4.94
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 3