N,1-dibenzyl-N-(3-hydroxy-2-methylpropyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 857335
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)N(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)c1nnn(c1C)Cc1ccccc1)Cc1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-17(16-27)13-25(14-19-9-5-3-6-10-19)22(28)21-18(2)26(24-23-21)15-20-11-7-4-8-12-20/h3-12,17,27H,13-16H2,1-2H3
• InChIKey: ZMTCCGRYRMWWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dibenzyl-N-(3-hydroxy-2-methylpropyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,1-dibenzyl-N-(3-hydroxy-2-methylpropyl)-5-methyl-1,2,3-triazole-4-carboxamide
• 别名: N,1-dibenzyl-N-(3-hydroxy-2-methylpropyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4394245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2017612
• LogD (pH = 7.4): 3.2017617
• Log P: 3.2017617
• 摩尔折射率: 121.7672 cm^3
• 极化性: 41.63723 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.4
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8