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

• ChemBase编号: 493101
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: c1(Sc2c(NC(=O)c3nocc3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(c1ccon1)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H14N4O2S/c1-9-14(10(2)18-17-9)22-13-6-4-3-5-11(13)16-15(20)12-7-8-21-19-12/h3-8H,1-2H3,(H,16,20)(H,17,18)
• InChIKey: ADXFTCZYBKWZHY-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}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.275788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6381187
• LogD (pH = 7.4): 2.6388264
• Log P: 2.6393912
• 摩尔折射率: 88.7742 cm^3
• 极化性: 31.929775 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.53
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4