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

• ChemBase编号: 273046
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(C(=O)NCC)CC2)ccc1
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O
• InChI: InChI=1S/C16H19N5O3/c1-3-17-16(24)20-8-7-12-11(9-20)5-4-6-13(12)21-10(2)14(15(22)23)18-19-21/h4-6H,3,7-9H2,1-2H3,(H,17,24)(H,22,23)
• InChIKey: HRVXUFLLBAQJMQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19381855
• PubChem SID: 164328956
• PubChem CID: 54592731

理论计算性质

• Acid pKa: 2.8476973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2233971
• LogD (pH = 7.4): -2.1138659
• Log P: 1.3763012
• 摩尔折射率: 89.2561 cm^3
• 极化性: 33.333897 Å^3
• 极化表面积: 100.35 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: 200 - 202°C
• 疏水性(logP): 1.717

产品相关信息

• 纯度: 95%