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

• ChemBase编号: 496778
• 分子式: C26H30N6O2
• 平均质量: 458.5554
• 单一同位素质量: 458.24302423
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)Cc1cnccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)Cc1cccnc1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H30N6O2/c1-2-32-23-10-12-31(24(33)17-20-7-6-11-27-18-20)19-22(23)25(28-32)26(34)30-15-13-29(14-16-30)21-8-4-3-5-9-21/h3-9,11,18H,2,10,12-17,19H2,1H3
• InChIKey: MGFHWSFTGQGKFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(pyridin-3-yl)ethanone
• 别名: 1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-5-(3-pyridinylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6114786
• LogD (pH = 7.4): 1.6949502
• Log P: 1.696143
• 摩尔折射率: 143.4348 cm^3
• 极化性: 49.334633 Å^3
• 极化表面积: 74.57 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: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -4.9
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4