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

• ChemBase编号: 429926
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1c(cc(cc1)C)C)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1C)C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H33N5O2/c1-4-33-25-12-13-32(27(34)23-11-10-20(2)18-21(23)3)19-24(25)26(29-33)28(35)31-16-14-30(15-17-31)22-8-6-5-7-9-22/h5-11,18H,4,12-17,19H2,1-3H3
• InChIKey: CABBUQIFNIRYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,4-dimethylbenzoyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[5-(2,4-dimethylbenzoyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 5-(2,4-dimethylbenzoyl)-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): 3.9568622
• LogD (pH = 7.4): 3.960447
• Log P: 3.9604928
• 摩尔折射率: 151.6227 cm^3
• 极化性: 51.700104 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: 2.81
• LOG S: -6.77
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3