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

• ChemBase编号: 362202
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nnn(c1)Cc1ccc(cc1)OC)CC=C
• InChI: InChI=1S/C17H20N4O2/c1-4-10-20(11-5-2)17(22)16-13-21(19-18-16)12-14-6-8-15(23-3)9-7-14/h4-9,13H,1-2,10-12H2,3H3
• InChIKey: SDZBQRLQOUYNLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N,N-bis(prop-2-en-1-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N,N-bis(prop-2-en-1-yl)-1,2,3-triazole-4-carboxamide
• 别名: N,N-diallyl-1-(4-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.733374
• LogD (pH = 7.4): 2.7333744
• Log P: 2.7333744
• 摩尔折射率: 101.2194 cm^3
• 极化性: 33.5421 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.97
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7