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

• ChemBase编号: 275429
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(CC2)C(C)C)ccc1.Cl
• Canonical SMILES: CC(N1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O)C.Cl
• InChI: InChI=1S/C16H20N4O2.ClH/c1-10(2)19-8-7-13-12(9-19)5-4-6-14(13)20-11(3)15(16(21)22)17-18-20;/h4-6,10H,7-9H2,1-3H3,(H,21,22);1H
• InChIKey: WJQAMQHQIYOGFC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18917353
• PubChem SID: 164331339
• PubChem CID: 54593676

理论计算性质

• Acid pKa: 2.8294396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.055671953
• LogD (pH = 7.4): -0.07419515
• Log P: -0.05569387
• 摩尔折射率: 85.8303 cm^3
• 极化性: 32.39282 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: 219 - 221°C
• 疏水性(logP): 0.236

产品相关信息

• 纯度: 95%