1-[2-(3-methylthiophen-2-yl)ethyl]-4-(oxolan-3-yl)-1H-1,2,3-triazole

• ChemBase编号: 783985
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: n1nn(cc1C1COCC1)CCc1c(ccs1)C
• Canonical SMILES: Cc1ccsc1CCn1nnc(c1)C1COCC1
• InChI: InChI=1S/C13H17N3OS/c1-10-4-7-18-13(10)2-5-16-8-12(14-15-16)11-3-6-17-9-11/h4,7-8,11H,2-3,5-6,9H2,1H3
• InChIKey: LDUUJVHYTKUZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methylthiophen-2-yl)ethyl]-4-(oxolan-3-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(3-methylthiophen-2-yl)ethyl]-4-(oxolan-3-yl)-1,2,3-triazole
• 别名: 1-[2-(3-methyl-2-thienyl)ethyl]-4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7233784
• LogD (pH = 7.4): 2.7233818
• Log P: 2.7233818
• 摩尔折射率: 83.3147 cm^3
• 极化性: 27.063295 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.53
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4