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

• ChemBase编号: 551633
• 分子式: C17H21N3OS2
• 平均质量: 347.49814
• 单一同位素质量: 347.11260431
• SMILES: c1(Sc2c(NC(=O)C(SCC=C)C)cccc2)c([nH]nc1C)C
• Canonical SMILES: C=CCSC(C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H21N3OS2/c1-5-10-22-13(4)17(21)18-14-8-6-7-9-15(14)23-16-11(2)19-20-12(16)3/h5-9,13H,1,10H2,2-4H3,(H,18,21)(H,19,20)
• InChIKey: XBTLQWFVMFERCO-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-(prop-2-en-1-ylsulfanyl)propanamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(prop-2-en-1-ylsulfanyl)propanamide
• 别名: 2-(allylthio)-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.76
• 极化表面积: 57.78 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.507075
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8433661
• LogD (pH = 7.4): 3.8446126
• Log P: 3.844632
• 摩尔折射率: 103.2197 cm^3
• 极化性: 38.369728 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7