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

• ChemBase编号: 275496
• 分子式: C16H22Cl2N4O3
• 平均质量: 389.27688
• 单一同位素质量: 388.10689594
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(CC2)CCOC)ccc1.Cl.Cl
• Canonical SMILES: COCCN1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O.Cl.Cl
• InChI: InChI=1S/C16H20N4O3.2ClH/c1-11-15(16(21)22)17-18-20(11)14-5-3-4-12-10-19(8-9-23-2)7-6-13(12)14;;/h3-5H,6-10H2,1-2H3,(H,21,22);2*1H
• InChIKey: JJKNILPOJZVHOO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18917371
• PubChem SID: 164331406
• PubChem CID: 53588707

理论计算性质

• Acid pKa: 2.7440457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8757365
• LogD (pH = 7.4): -0.9206866
• Log P: -0.8766543
• 摩尔折射率: 87.7064 cm^3
• 极化性: 33.10111 Å^3
• 极化表面积: 80.48 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): -0.42

产品相关信息

• 纯度: 95%