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

• ChemBase编号: 788194
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: S1(=O)(=O)C=CC(C1)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=S1(=O)C=CC(C1)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C15H17N3O2S/c19-21(20)9-8-13(11-21)10-15-16-14(17-18-15)7-6-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,16,17,18)
• InChIKey: KHMLVJHYMTVNNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.105577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8580863
• LogD (pH = 7.4): 1.850062
• Log P: 1.8582944
• 摩尔折射率: 83.3303 cm^3
• 极化性: 31.795456 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.78
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5