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

• ChemBase编号: 369744
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)CC(C)(C)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)CC(C)(C)C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H35N5O2/c1-5-30-21-11-12-29(22(31)17-25(2,3)4)18-20(21)23(26-30)24(32)28-15-13-27(14-16-28)19-9-7-6-8-10-19/h6-10H,5,11-18H2,1-4H3
• InChIKey: YDOPXUAUVIGBLQ-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]-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3,3-dimethylbutan-1-one
• 别名: 5-(3,3-dimethylbutanoyl)-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): 2.8080156
• LogD (pH = 7.4): 2.8116004
• Log P: 2.8116465
• 摩尔折射率: 139.1214 cm^3
• 极化性: 48.004456 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -5.76
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4