N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}acetamide

• ChemBase编号: 465858
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)CSCc1nc(no1)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)CSCc1onc(n1)C)c1ccccc1
• InChI: InChI=1S/C18H21N5O2S/c1-4-15-12(2)18(23(21-15)14-8-6-5-7-9-14)20-16(24)10-26-11-17-19-13(3)22-25-17/h5-9H,4,10-11H2,1-3H3,(H,20,24)
• InChIKey: SXVDJFGFTBISTO-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)-2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}acetamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}acetamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thio}acetamide

理论计算性质

JChem

• Acid pKa: 13.474592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.054107
• LogD (pH = 7.4): 3.0542934
• Log P: 3.054296
• 摩尔折射率: 104.6035 cm^3
• 极化性: 39.03748 Å^3
• 极化表面积: 85.84 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: 1.84
• LOG S: -3.48
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7