N-[2-({2-hydroxy-3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}sulfanyl)phenyl]-2-methylpropanamide

• ChemBase编号: 95794
• 分子式: C17H20F3N3O2S
• 平均质量: 387.4198096
• 单一同位素质量: 387.12283256
• SMILES: n1c(C(F)(F)F)ccn1CC(CSc1c(cccc1)NC(=O)C(C)C)O
• Canonical SMILES: OC(Cn1ccc(n1)C(F)(F)F)CSc1ccccc1NC(=O)C(C)C
• InChI: InChI=1S/C17H20F3N3O2S/c1-11(2)16(25)21-13-5-3-4-6-14(13)26-10-12(24)9-23-8-7-15(22-23)17(18,19)20/h3-8,11-12,24H,9-10H2,1-2H3,(H,21,25)
• InChIKey: YAQIDWGFTZLBDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({2-hydroxy-3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}sulfanyl)phenyl]-2-methylpropanamide
• IUPAC传统名: N-[2-({2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl}sulfanyl)phenyl]-2-methylpropanamide
• 别名: N1-[2-({2-hydroxy-3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}thio)phenyl]-2-methylpropanamide

登记号

• MDL号: MFCD00203709
• PubChem SID: 162082443
• PubChem CID: 2780407

理论计算性质

• Acid pKa: 13.00384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6859536
• LogD (pH = 7.4): 3.6859539
• Log P: 3.6859548
• 摩尔折射率: 107.6411 cm^3
• 极化性: 35.54034 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true