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

• ChemBase编号: 276834
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(CC3CC3)CC2)ccc1.Cl
• Canonical SMILES: OC(=O)c1nnn(c1C)c1cccc2c1CCN(C2)CC1CC1.Cl
• InChI: InChI=1S/C17H20N4O2.ClH/c1-11-16(17(22)23)18-19-21(11)15-4-2-3-13-10-20(8-7-14(13)15)9-12-5-6-12;/h2-4,12H,5-10H2,1H3,(H,22,23);1H
• InChIKey: SMJYWXLLIMPDIT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19686259
• PubChem SID: 164332744
• PubChem CID: 54594367

理论计算性质

• Acid pKa: 2.8310835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04849096
• LogD (pH = 7.4): -0.06518993
• Log P: -0.048457734
• 摩尔折射率: 88.6049 cm^3
• 极化性: 33.507107 Å^3
• 极化表面积: 71.25 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

• 疏水性(logP): 0.591

产品相关信息

• 纯度: 95%