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

• ChemBase编号: 275948
• 分子式: C19H21Cl2N5O2
• 平均质量: 422.30834
• 单一同位素质量: 421.1072303
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(Cc3cnccc3)CC2)ccc1.Cl.Cl
• Canonical SMILES: OC(=O)c1nnn(c1C)c1cccc2c1CCN(C2)Cc1cccnc1.Cl.Cl
• InChI: InChI=1S/C19H19N5O2.2ClH/c1-13-18(19(25)26)21-22-24(13)17-6-2-5-15-12-23(9-7-16(15)17)11-14-4-3-8-20-10-14;;/h2-6,8,10H,7,9,11-12H2,1H3,(H,25,26);2*1H
• InChIKey: GQENBKZAEWBKNN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19381985
• PubChem SID: 164331858
• PubChem CID: 54593933

理论计算性质

• Acid pKa: 2.769235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32517788
• LogD (pH = 7.4): -0.43845424
• Log P: -0.3251747
• 摩尔折射率: 99.1186 cm^3
• 极化性: 37.401707 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 259 - 261°C
• 疏水性(logP): 2.159

产品相关信息

• 纯度: 95%