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

• ChemBase编号: 594220
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1ncc(nc1)C)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H20N6O2/c1-13-8-20-16(9-19-13)10-21-17(25)12-24-18(26)23(14(2)22-24)11-15-6-4-3-5-7-15/h3-9H,10-12H2,1-2H3,(H,21,25)
• InChIKey: KWZWZADONYURMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(5-methyl-2-pyrazinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.210988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.008638769
• LogD (pH = 7.4): 0.008653129
• Log P: 0.008653915
• 摩尔折射率: 94.7432 cm^3
• 极化性: 36.35997 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: -1.52
• LOG S: -1.78
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6