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

• ChemBase编号: 275028
• 分子式: C15H19ClN4O2
• 平均质量: 322.78996
• 单一同位素质量: 322.11965355
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(CC2)CC)ccc1.Cl
• Canonical SMILES: CCN1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O.Cl
• InChI: InChI=1S/C15H18N4O2.ClH/c1-3-18-8-7-12-11(9-18)5-4-6-13(12)19-10(2)14(15(20)21)16-17-19;/h4-6H,3,7-9H2,1-2H3,(H,20,21);1H
• InChIKey: KMIRFTXQUSNVPX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18839068
• PubChem SID: 164330938
• PubChem CID: 54593482

理论计算性质

• Acid pKa: 2.8283513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47229177
• LogD (pH = 7.4): -0.4825427
• Log P: -0.47207597
• 摩尔折射率: 81.4115 cm^3
• 极化性: 30.553638 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 209 - 211°C
• 疏水性(logP): -0.073

产品相关信息

• 纯度: 95%