1-(1-ethyl-5-{spiro[2.4]heptane-1-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)-4-phenylpiperazine

• ChemBase编号: 593499
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)C1C3(C1)CCCC3)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C1CC21CCCC2)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H35N5O2/c1-2-32-23-10-13-31(25(33)22-18-27(22)11-6-7-12-27)19-21(23)24(28-32)26(34)30-16-14-29(15-17-30)20-8-4-3-5-9-20/h3-5,8-9,22H,2,6-7,10-19H2,1H3
• InChIKey: QMMGLPFOUQOLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-{spiro[2.4]heptane-1-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)-4-phenylpiperazine
• IUPAC传统名: 1-(1-ethyl-5-{spiro[2.4]heptane-1-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)-4-phenylpiperazine
• 别名: 1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-5-(spiro[2.4]hept-1-ylcarbonyl)-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): 2.8681178
• LogD (pH = 7.4): 2.8717036
• Log P: 2.8717494
• 摩尔折射率: 144.6925 cm^3
• 极化性: 50.232616 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: 1.16
• LOG S: -5.72
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3