N-(2,3-dihydroxypropyl)-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 680469
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1nnn(c1)Cc1ccccc1C)C)O
• InChI: InChI=1S/C15H20N4O3/c1-11-5-3-4-6-12(11)7-19-9-14(16-17-19)15(22)18(2)8-13(21)10-20/h3-6,9,13,20-21H,7-8,10H2,1-2H3
• InChIKey: JDIXUXUJMZETCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-N-methyl-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2,3-dihydroxypropyl)-N-methyl-1-(2-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.982529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.62153023
• LogD (pH = 7.4): 0.62153023
• Log P: 0.62153035
• 摩尔折射率: 93.7268 cm^3
• 极化性: 30.876827 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.27
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 6