N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 613772
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)CCn1ncnc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)CCn1cncn1)c1ccccc1
• InChI: InChI=1S/C17H20N6O/c1-3-15-13(2)17(23(21-15)14-7-5-4-6-8-14)20-16(24)9-10-22-12-18-11-19-22/h4-8,11-12H,3,9-10H2,1-2H3,(H,20,24)
• InChIKey: WSKGOLYKBJSIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.710203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3838856
• LogD (pH = 7.4): 2.3843155
• Log P: 2.3843212
• 摩尔折射率: 105.0714 cm^3
• 极化性: 35.01553 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.08
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6