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

• ChemBase编号: 793629
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N(Cc1cc(ccc1)C)C(C)C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)Cc1n[nH]c(=O)[nH]1)C(C)C
• InChI: InChI=1S/C15H20N4O2/c1-10(2)19(9-12-6-4-5-11(3)7-12)14(20)8-13-16-15(21)18-17-13/h4-7,10H,8-9H2,1-3H3,(H2,16,17,18,21)
• InChIKey: XFSCYLOCXBZXLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-[(3-methylphenyl)methyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
• 别名: N-isopropyl-N-(3-methylbenzyl)-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.4672
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9836241
• LogD (pH = 7.4): 1.9511496
• Log P: 1.9840571
• 摩尔折射率: 79.9465 cm^3
• 极化性: 30.388592 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.33
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5