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

• ChemBase编号: 590559
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1(c(=O)n(nc1COC)CC(=O)NC(Cc1[nH]nc(c1)C)C)c1ccccc1
• Canonical SMILES: COCc1nn(c(=O)n1c1ccccc1)CC(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C19H24N6O3/c1-13(9-15-10-14(2)21-22-15)20-18(26)11-24-19(27)25(17(23-24)12-28-3)16-7-5-4-6-8-16/h4-8,10,13H,9,11-12H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: KDWWRBDCLAAPQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.601515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82128537
• LogD (pH = 7.4): 0.8225938
• Log P: 0.82261056
• 摩尔折射率: 104.0467 cm^3
• 极化性: 39.33936 Å^3
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.91
• 极化表面积: 106.83 Å^2
• 可自由旋转的化学键: 8