1-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 371512
• 分子式: C13H15N5OS
• 平均质量: 289.3561
• 单一同位素质量: 289.09973113
• SMILES: c1(nnn(c1)CC(c1sccc1)OC)c1n(ccn1)C
• Canonical SMILES: COC(c1cccs1)Cn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C13H15N5OS/c1-17-6-5-14-13(17)10-8-18(16-15-10)9-11(19-2)12-4-3-7-20-12/h3-8,11H,9H2,1-2H3
• InChIKey: OOCLUWCWCVKZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-(1-methylimidazol-2-yl)-1,2,3-triazole
• 别名: 1-[2-methoxy-2-(2-thienyl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.117376
• LogD (pH = 7.4): 2.18525
• Log P: 2.1862028
• 摩尔折射率: 98.1157 cm^3
• 极化性: 29.524473 Å^3
• 极化表面积: 57.76 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: 0
• Log P: 0.71
• LOG S: -1.92
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5