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

• ChemBase编号: 275721
• 分子式: C17H17ClN6O2
• 平均质量: 372.80888
• 单一同位素质量: 372.11015149
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(c3nccnc3)CC2)ccc1.Cl
• Canonical SMILES: OC(=O)c1nnn(c1C)c1cccc2c1CCN(C2)c1cnccn1.Cl
• InChI: InChI=1S/C17H16N6O2.ClH/c1-11-16(17(24)25)20-21-23(11)14-4-2-3-12-10-22(8-5-13(12)14)15-9-18-6-7-19-15;/h2-4,6-7,9H,5,8,10H2,1H3,(H,24,25);1H
• InChIKey: PNRHECOPBSOAJE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18917405
• PubChem SID: 164331631
• PubChem CID: 54593828

理论计算性质

• Log P: 1.6596037
• 摩尔折射率: 93.1611 cm^3
• 极化性: 34.3098 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 2.893297
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6459904
• LogD (pH = 7.4): -1.5373583

分子性质

理化性质

• 熔点: 190 - 192°C
• 疏水性(logP): 1.554

产品相关信息

• 纯度: 95%