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

• ChemBase编号: 606490
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(Sc2c(NC(=O)Cc3onc(c3)C)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1ccccc1Sc1c(C)n[nH]c1C)Cc1onc(c1)C
• InChI: InChI=1S/C17H18N4O2S/c1-10-8-13(23-21-10)9-16(22)18-14-6-4-5-7-15(14)24-17-11(2)19-20-12(17)3/h4-8H,9H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: AZKTWTXWRBXZDA-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-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.751082
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.283807
• LogD (pH = 7.4): 2.2850597
• Log P: 2.2850776
• 摩尔折射率: 97.6666 cm^3
• 极化性: 35.532425 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.31
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5