3-{[3-(furan-2-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 727188
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(nc(n(n1)CCc1ccccc1)CC1CS(=O)(=O)CC1)c1occc1
• Canonical SMILES: O=S1(=O)CCC(C1)Cc1nc(nn1CCc1ccccc1)c1ccco1
• InChI: InChI=1S/C19H21N3O3S/c23-26(24)12-9-16(14-26)13-18-20-19(17-7-4-11-25-17)21-22(18)10-8-15-5-2-1-3-6-15/h1-7,11,16H,8-10,12-14H2
• InChIKey: BIVVHTWBXAQWJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(furan-2-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[5-(furan-2-yl)-2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3-(2-furyl)-1-(2-phenylethyl)-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): 2.4455693
• LogD (pH = 7.4): 2.445572
• Log P: 2.445572
• 摩尔折射率: 121.7481 cm^3
• 极化性: 39.191383 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: 1.85
• LOG S: -3.49
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 6