2-(5-ethyl-1-benzofuran-3-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 754196
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c2c(oc1)ccc(c2)CC)CC(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C20H25N5O2/c1-2-16-3-4-19-18(11-16)17(13-27-19)12-20(26)24-8-5-23(6-9-24)7-10-25-15-21-14-22-25/h3-4,11,13-15H,2,5-10,12H2,1H3
• InChIKey: WMLATHFAIFQRDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1-benzofuran-3-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-ethyl-1-benzofuran-3-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-[(5-ethyl-1-benzofuran-3-yl)acetyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72328424
• LogD (pH = 7.4): 1.7077926
• Log P: 1.758698
• 摩尔折射率: 115.6811 cm^3
• 极化性: 40.482944 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.59
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6