2-(5-acetamido-1H-1,2,4-triazol-3-yl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 505283
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(NC(=O)C)[nH]nc1CC(=O)N(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cc1n[nH]c(n1)NC(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C17H21N5O2/c1-4-9-22(11-14-8-6-5-7-12(14)2)16(24)10-15-19-17(21-20-15)18-13(3)23/h4-8H,1,9-11H2,2-3H3,(H2,18,19,20,21,23)
• InChIKey: VZUXUDXIQPGVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetamido-1H-1,2,4-triazol-3-yl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(5-acetamido-1H-1,2,4-triazol-3-yl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: 2-[5-(acetylamino)-1H-1,2,4-triazol-3-yl]-N-allyl-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 6.796251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.614914
• LogD (pH = 7.4): 1.9818769
• Log P: 2.635715
• 摩尔折射率: 94.6564 cm^3
• 极化性: 34.52418 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.4
• LOG S: -2.78
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7