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

• ChemBase编号: 678124
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(NC(=O)C)[nH]nc1CC(=O)N(Cc1cc(ccc1)C)C(C)C
• Canonical SMILES: CC(=O)Nc1[nH]nc(n1)CC(=O)N(C(C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C17H23N5O2/c1-11(2)22(10-14-7-5-6-12(3)8-14)16(24)9-15-19-17(21-20-15)18-13(4)23/h5-8,11H,9-10H2,1-4H3,(H2,18,19,20,21,23)
• InChIKey: RVUUYYYEGDKQRP-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-[(3-methylphenyl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(5-acetamido-1H-1,2,4-triazol-3-yl)-N-isopropyl-N-[(3-methylphenyl)methyl]acetamide
• 别名: 2-[5-(acetylamino)-1H-1,2,4-triazol-3-yl]-N-isopropyl-N-(3-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): 2.6443448
• LogD (pH = 7.4): 2.0113077
• Log P: 2.6651459
• 摩尔折射率: 94.6611 cm^3
• 极化性: 34.768726 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.51
• LOG S: -2.89
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6