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

• ChemBase编号: 368525
• 分子式: C29H35N5O2
• 平均质量: 485.6205
• 单一同位素质量: 485.27907539
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)CCCc1ccccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)CCCc1ccccc1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H35N5O2/c1-2-34-26-16-17-33(27(35)15-9-12-23-10-5-3-6-11-23)22-25(26)28(30-34)29(36)32-20-18-31(19-21-32)24-13-7-4-8-14-24/h3-8,10-11,13-14H,2,9,12,15-22H2,1H3
• InChIKey: KBIGPPBKNDYEJA-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]-4-phenylbutan-1-one
• IUPAC传统名: 1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-phenylbutan-1-one
• 别名: 1-ethyl-5-(4-phenylbutanoyl)-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): 3.7993221
• LogD (pH = 7.4): 3.802907
• Log P: 3.8029528
• 摩尔折射率: 154.7937 cm^3
• 极化性: 53.912975 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -6.66
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6