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

• ChemBase编号: 494379
• 分子式: C16H17FN4O
• 平均质量: 300.3307832
• 单一同位素质量: 300.1386394
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nnn(c1)Cc1ccccc1F)CC=C
• InChI: InChI=1S/C16H17FN4O/c1-3-9-20(10-4-2)16(22)15-12-21(19-18-15)11-13-7-5-6-8-14(13)17/h3-8,12H,1-2,9-11H2
• InChIKey: RWEPOLVBXGTGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N,N-bis(prop-2-en-1-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N,N-bis(prop-2-en-1-yl)-1,2,3-triazole-4-carboxamide
• 别名: N,N-diallyl-1-(2-fluorobenzyl)-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): 3.0337474
• LogD (pH = 7.4): 3.0337474
• Log P: 3.0337474
• 摩尔折射率: 94.9726 cm^3
• 极化性: 30.701706 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.32
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7