3-[3-(5-methylfuran-2-yl)-5-[(propylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 767282
• 分子式: C15H21N3O3S2
• 平均质量: 355.47554
• 单一同位素质量: 355.10243355
• SMILES: c1(nn(c(n1)CSCCC)C1CS(=O)(=O)CC1)c1oc(cc1)C
• Canonical SMILES: CCCSCc1nc(nn1C1CCS(=O)(=O)C1)c1ccc(o1)C
• InChI: InChI=1S/C15H21N3O3S2/c1-3-7-22-9-14-16-15(13-5-4-11(2)21-13)17-18(14)12-6-8-23(19,20)10-12/h4-5,12H,3,6-10H2,1-2H3
• InChIKey: NARZSCQIIOFPGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5746267
• LogD (pH = 7.4): 1.5746281
• Log P: 1.5746281
• 摩尔折射率: 113.8809 cm^3
• 极化性: 36.449554 Å^3
• 极化表面积: 77.99 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: 1.68
• LOG S: -3.23
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 6