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

• ChemBase编号: 468419
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)Cc1sccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)Cc1cccs1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2S/c1-2-30-22-10-11-29(23(31)17-20-9-6-16-33-20)18-21(22)24(26-30)25(32)28-14-12-27(13-15-28)19-7-4-3-5-8-19/h3-9,16H,2,10-15,17-18H2,1H3
• InChIKey: XEWJVCXYGDWVCE-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-(thiophen-2-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-(thiophen-2-yl)ethanone
• 别名: 1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-5-(2-thienylacetyl)-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): 2.8230662
• LogD (pH = 7.4): 2.8266509
• Log P: 2.8266969
• 摩尔折射率: 142.4816 cm^3
• 极化性: 48.89748 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: 2.99
• LOG S: -5.74
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4