1-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 461364
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nnn(c1)Cc1ccccc1C)CC#C
• InChI: InChI=1S/C17H18N4O/c1-4-10-20(11-5-2)17(22)16-13-21(19-18-16)12-15-9-7-6-8-14(15)3/h1,5-9,13H,2,10-12H2,3H3
• InChIKey: AMTAXTGDVMOASF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-allyl-1-(2-methylbenzyl)-N-2-propyn-1-yl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9013
• LogD (pH = 7.4): 2.9013002
• Log P: 2.9013002
• 摩尔折射率: 98.2149 cm^3
• 极化性: 31.930254 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.44
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7