3-{4-[1-ethyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 483761
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1c(nn(c1C1CCN(C2CS(=O)(=O)CC2)CC1)CC)c1oc(cc1)C
• Canonical SMILES: CCn1nc(nc1C1CCN(CC1)C1CCS(=O)(=O)C1)c1ccc(o1)C
• InChI: InChI=1S/C18H26N4O3S/c1-3-22-18(19-17(20-22)16-5-4-13(2)25-16)14-6-9-21(10-7-14)15-8-11-26(23,24)12-15/h4-5,14-15H,3,6-12H2,1-2H3
• InChIKey: LXPVUABJWPKRQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-ethyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{4-[2-ethyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-4-[1-ethyl-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35088283
• LogD (pH = 7.4): 0.94804424
• Log P: 1.068609
• 摩尔折射率: 122.5538 cm^3
• 极化性: 39.541683 Å^3
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.89
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4