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

• ChemBase编号: 753142
• 分子式: C17H17ClN6O2
• 平均质量: 372.80888
• 单一同位素质量: 372.11015149
• SMILES: n1(c(=O)n(nc1C)c1ccc(cc1)Cl)CC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccc(cc1)Cl)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H17ClN6O2/c1-11-7-20-14(8-19-11)9-21-16(25)10-23-12(2)22-24(17(23)26)15-5-3-13(18)4-6-15/h3-8H,9-10H2,1-2H3,(H,21,25)
• InChIKey: MIDMWQOGLGYYGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4420595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54616874
• LogD (pH = 7.4): 0.54618025
• Log P: 0.54618394
• 摩尔折射率: 94.713 cm^3
• 极化性: 36.42092 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.9
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5