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

• ChemBase编号: 523324
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1ncc(nc1)C)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C19H22N6O2/c1-14-10-21-17(11-20-14)12-22-18(26)13-25-19(27)24(15(2)23-25)9-8-16-6-4-3-5-7-16/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,22,26)
• InChIKey: FWJDJZFBLRSMJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-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: 13.198174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29729998
• LogD (pH = 7.4): 0.29731432
• Log P: 0.29731512
• 摩尔折射率: 99.4982 cm^3
• 极化性: 38.197803 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.24
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 7