1-[(5-ethylfuran-2-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase编号: 845301
• 分子式: C14H17F3N4OS
• 平均质量: 346.3711896
• 单一同位素质量: 346.10751684
• SMILES: c1(sc(nn1)N1CCN(Cc2oc(cc2)CC)CC1)C(F)(F)F
• Canonical SMILES: CCc1ccc(o1)CN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N4OS/c1-2-10-3-4-11(22-10)9-20-5-7-21(8-6-20)13-19-18-12(23-13)14(15,16)17/h3-4H,2,5-9H2,1H3
• InChIKey: WKVPRFAVYGMCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• 别名: 1-[(5-ethyl-2-furyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2003238
• LogD (pH = 7.4): 3.1086085
• Log P: 3.149902
• 摩尔折射率: 83.4693 cm^3
• 极化性: 29.756699 Å^3
• 极化表面积: 45.4 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: 2.5
• LOG S: -2.85
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5