3-[5-(2,5-dimethylfuran-3-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 484683
• 分子式: C17H19N3O3S2
• 平均质量: 377.48106
• 单一同位素质量: 377.08678348
• SMILES: c1(c2c(oc(c2)C)C)n(nc(n1)Cc1sccc1)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1oc(c(c1)c1nc(nn1C1CCS(=O)(=O)C1)Cc1cccs1)C
• InChI: InChI=1S/C17H19N3O3S2/c1-11-8-15(12(2)23-11)17-18-16(9-14-4-3-6-24-14)19-20(17)13-5-7-25(21,22)10-13/h3-4,6,8,13H,5,7,9-10H2,1-2H3
• InChIKey: OOYRKMCEWGGWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-dimethylfuran-3-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 5-(2,5-dimethyl-3-furyl)-1-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-thienylmethyl)-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): 2.2927325
• LogD (pH = 7.4): 2.2927516
• Log P: 2.2927518
• 摩尔折射率: 118.8371 cm^3
• 极化性: 37.79923 Å^3
• 极化表面积: 77.99 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.88
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 4