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

• ChemBase编号: 275437
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(CC2)C2CCOCC2)ccc1.Cl
• Canonical SMILES: OC(=O)c1nnn(c1C)c1cccc2c1CCN(C2)C1CCOCC1.Cl
• InChI: InChI=1S/C18H22N4O3.ClH/c1-12-17(18(23)24)19-20-22(12)16-4-2-3-13-11-21(8-5-15(13)16)14-6-9-25-10-7-14;/h2-4,14H,5-11H2,1H3,(H,23,24);1H
• InChIKey: STUUGTOIAMGGDE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19381872
• PubChem SID: 164331347
• PubChem CID: 54593683

理论计算性质

• Acid pKa: 2.8332212
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8677218
• LogD (pH = 7.4): -0.912007
• Log P: -0.8685247
• 摩尔折射率: 95.1384 cm^3
• 极化性: 36.05303 Å^3
• 极化表面积: 80.48 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: 205 - 207°C
• 疏水性(logP): -0.84

产品相关信息

• 纯度: 95%