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

• ChemBase编号: 276650
• 分子式: C19H17ClN6O2
• 平均质量: 396.83028
• 单一同位素质量: 396.11015149
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(c3ncc(C#N)cc3)CC2)ccc1.Cl
• Canonical SMILES: N#Cc1ccc(nc1)N1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O.Cl
• InChI: InChI=1S/C19H16N6O2.ClH/c1-12-18(19(26)27)22-23-25(12)16-4-2-3-14-11-24(8-7-15(14)16)17-6-5-13(9-20)10-21-17;/h2-6,10H,7-8,11H2,1H3,(H,26,27);1H
• InChIKey: HEWGCLCDMFYQTM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19382258
• PubChem SID: 164332560
• PubChem CID: 54594284

理论计算性质

• Acid pKa: 3.0071487
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.42958862
• LogD (pH = 7.4): -0.46338457
• Log P: 2.5321167
• 摩尔折射率: 101.0396 cm^3
• 极化性: 37.027565 Å^3
• 极化表面积: 107.93 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: 199 - 201°C
• 疏水性(logP): 1.949

产品相关信息

• 纯度: 95%