2-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 711005
• 分子式: C16H20FN5O2S
• 平均质量: 365.4257032
• 单一同位素质量: 365.13217413
• SMILES: n1c([nH]nc1CC)SCC(=O)NC(C(=O)Nc1c(cc(cc1)F)C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NC(C(=O)Nc1ccc(cc1C)F)C
• InChI: InChI=1S/C16H20FN5O2S/c1-4-13-20-16(22-21-13)25-8-14(23)18-10(3)15(24)19-12-6-5-11(17)7-9(12)2/h5-7,10H,4,8H2,1-3H3,(H,18,23)(H,19,24)(H,20,21,22)
• InChIKey: FHTBNWMEVQSBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 2-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 2-({[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.246158
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.952451
• LogD (pH = 7.4): 2.897094
• Log P: 2.953218
• 摩尔折射率: 97.4675 cm^3
• 极化性: 35.65673 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 2.08
• LOG S: -3.64
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7