5-methyl-1-{2-[(propan-2-yl)carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 273047
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(C(=O)NC(C)C)CC2)ccc1
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O)C
• InChI: InChI=1S/C17H21N5O3/c1-10(2)18-17(25)21-8-7-13-12(9-21)5-4-6-14(13)22-11(3)15(16(23)24)19-20-22/h4-6,10H,7-9H2,1-3H3,(H,18,25)(H,23,24)
• InChIKey: UKNJBXYLHCRFQE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18917247
• PubChem SID: 164328957
• PubChem CID: 53621914

理论计算性质

• Acid pKa: 2.8477046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8068221
• LogD (pH = 7.4): -1.6972909
• Log P: 1.7928761
• 摩尔折射率: 93.6749 cm^3
• 极化性: 35.16692 Å^3
• 极化表面积: 100.35 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

• 疏水性(logP): 1.946

产品相关信息

• 纯度: 95%