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

• ChemBase编号: 768318
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Cn1c(C)nn(c1=O)c1ccccc1
• InChI: InChI=1S/C18H22N6O3/c1-13-21-24(14-7-5-4-6-8-14)18(26)23(13)11-17(25)20-15(12-27-3)16-9-10-19-22(16)2/h4-10,15H,11-12H2,1-3H3,(H,20,25)
• InChIKey: YYVLPHYJBYITMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.315975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5251945
• LogD (pH = 7.4): 0.5252889
• Log P: 0.5252948
• 摩尔折射率: 109.6473 cm^3
• 极化性: 37.499897 Å^3
• 极化表面积: 92.06 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: 0.57
• LOG S: -2.39
• 极化表面积: 95.97 Å^2
• 可自由旋转的化学键: 7