1-(2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 273045
• 分子式: C14H16N4O4S
• 平均质量: 336.36624
• 单一同位素质量: 336.08922601
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(S(=O)(=O)C)CC2)ccc1
• Canonical SMILES: OC(=O)c1nnn(c1C)c1cccc2c1CCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C14H16N4O4S/c1-9-13(14(19)20)15-16-18(9)12-5-3-4-10-8-17(23(2,21)22)7-6-11(10)12/h3-5H,6-8H2,1-2H3,(H,19,20)
• InChIKey: OUROTHUIYNHBHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-(2-methanesulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-1,2,3-triazole-4-carboxylic acid
• 别名: 1-(2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

登记号

• MDL号: MFCD18838671
• PubChem SID: 164328955
• PubChem CID: 54592730

理论计算性质

• Acid pKa: 2.8476825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9752967
• LogD (pH = 7.4): -2.8657656
• Log P: 0.62440145
• 摩尔折射率: 84.5351 cm^3
• 极化性: 32.664845 Å^3
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.788

产品相关信息

• 纯度: 95%