2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(10H-phenothiazin-10-yl)ethan-1-one

• ChemBase编号: 245110
• 分子式: C22H18N4O2S2
• 平均质量: 434.53392
• 单一同位素质量: 434.08711784
• SMILES: n1(c(nnc1SCC(=O)N1c2c(Sc3c1cccc3)cccc2)c1occc1)CC
• Canonical SMILES: CCn1c(SCC(=O)N2c3ccccc3Sc3c2cccc3)nnc1c1ccco1
• InChI: InChI=1S/C22H18N4O2S2/c1-2-25-21(17-10-7-13-28-17)23-24-22(25)29-14-20(27)26-15-8-3-5-11-18(15)30-19-12-6-4-9-16(19)26/h3-13H,2,14H2,1H3
• InChIKey: ASZRHXKUEMHBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(10H-phenothiazin-10-yl)ethan-1-one
• IUPAC传统名: 2-{[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl}-1-(phenothiazin-10-yl)ethanone
• 别名: 2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(10H-phenothiazin-10-yl)ethan-1-one

登记号

• MDL号: MFCD04210733
• PubChem SID: 164301020
• PubChem CID: 1319471

理论计算性质

• Acid pKa: 13.172913
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2107663
• LogD (pH = 7.4): 4.210771
• Log P: 4.2107716
• 摩尔折射率: 132.6281 cm^3
• 极化性: 46.449482 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 152 - 154°C
• 疏水性(logP): 3.406

产品相关信息

• 纯度: 95%