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

• ChemBase编号: 859896
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C15H20N4O2/c1-12-6-3-4-7-13(12)10-19-11-14(17-18-19)15(20)16-8-5-9-21-2/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,16,20)
• InChIKey: PQBYHMBUGWQUKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7312751
• LogD (pH = 7.4): 1.7312571
• Log P: 1.7312754
• 摩尔折射率: 92.4842 cm^3
• 极化性: 30.296167 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.47
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6