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

• ChemBase编号: 273049
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(CC2)C)ccc1
• Canonical SMILES: CN1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O
• InChI: InChI=1S/C14H16N4O2/c1-9-13(14(19)20)15-16-18(9)12-5-3-4-10-8-17(2)7-6-11(10)12/h3-5H,6-8H2,1-2H3,(H,19,20)
• InChIKey: KQITYCIVQNVHJH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18838672
• PubChem SID: 164328959
• PubChem CID: 53621917

理论计算性质

• Acid pKa: 2.8271356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82912385
• LogD (pH = 7.4): -0.83462584
• Log P: -0.828775
• 摩尔折射率: 76.6629 cm^3
• 极化性: 28.71533 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.602

产品相关信息

• 纯度: 95%