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

• ChemBase编号: 475036
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCCOc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCCOc1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-15-7-5-6-8-16(15)13-23-14-18(21-22-23)19(24)20-11-12-25-17-9-3-2-4-10-17/h2-10,14H,11-13H2,1H3,(H,20,24)
• InChIKey: WWKUGLPHQZFYDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.692907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3623405
• LogD (pH = 7.4): 3.3623211
• Log P: 3.362341
• 摩尔折射率: 107.1275 cm^3
• 极化性: 36.176758 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: 2.93
• LOG S: -4.75
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7