N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-methoxyacetamide

• ChemBase编号: 314788
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(Sc2c(NC(=O)COC)cccc2)c([nH]nc1C)C
• Canonical SMILES: COCC(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H17N3O2S/c1-9-14(10(2)17-16-9)20-12-7-5-4-6-11(12)15-13(18)8-19-3/h4-7H,8H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: ODPXJVMZQGFCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-methoxyacetamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-methoxyacetamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.062064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8594338
• LogD (pH = 7.4): 1.8606746
• Log P: 1.8606995
• 摩尔折射率: 83.4871 cm^3
• 极化性: 30.7204 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.83
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5