3-[3-(furan-2-yl)-5-(5-propylthiophen-3-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 449671
• 分子式: C17H19N3O3S2
• 平均质量: 377.48106
• 单一同位素质量: 377.08678348
• SMILES: c1(nc(nn1C1CS(=O)(=O)CC1)c1occc1)c1cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)c1nc(nn1C1CCS(=O)(=O)C1)c1ccco1
• InChI: InChI=1S/C17H19N3O3S2/c1-2-4-14-9-12(10-24-14)17-18-16(15-5-3-7-23-15)19-20(17)13-6-8-25(21,22)11-13/h3,5,7,9-10,13H,2,4,6,8,11H2,1H3
• InChIKey: NBTLNPAVQPKMOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-5-(5-propylthiophen-3-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[3-(furan-2-yl)-5-(5-propylthiophen-3-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-furyl)-5-(5-propyl-3-thienyl)-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): 3.2328353
• LogD (pH = 7.4): 3.232837
• Log P: 3.232837
• 摩尔折射率: 128.8772 cm^3
• 极化性: 38.626087 Å^3
• 极化表面积: 77.99 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.43
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 5