ethyl 2-(4-cyclopentyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate

• ChemBase编号: 250514
• 分子式: C11H17N3O2S
• 平均质量: 255.33658
• 单一同位素质量: 255.1041478
• SMILES: n1(c(nnc1S)CC(=O)OCC)C1CCCC1
• Canonical SMILES: CCOC(=O)Cc1nnc(n1C1CCCC1)S
• InChI: InChI=1S/C11H17N3O2S/c1-2-16-10(15)7-9-12-13-11(17)14(9)8-5-3-4-6-8/h8H,2-7H2,1H3,(H,13,17)
• InChIKey: MGUWDXKJUWUMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-cyclopentyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-cyclopentyl-5-sulfanyl-1,2,4-triazol-3-yl)acetate
• 别名: ethyl (4-cyclopentyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate

登记号

• MDL号: MFCD07366426
• PubChem SID: 164306424
• PubChem CID: 7131176

理论计算性质

• Acid pKa: 7.7744093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7658958
• LogD (pH = 7.4): 1.6219909
• Log P: 1.7681544
• 摩尔折射率: 68.3245 cm^3
• 极化性: 25.902311 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.423

产品相关信息

• 纯度: 95%