2,2,2-trifluoro-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}ethane-1-sulfonamide

• ChemBase编号: 627501
• 分子式: C18H18F3N3O2S
• 平均质量: 397.4146296
• 单一同位素质量: 397.10718249
• SMILES: n1(c(c(cn1)C(NS(=O)(=O)CC(F)(F)F)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NS(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2S/c1-12(23-27(25,26)11-18(19,20)21)16-10-22-24(13(16)2)17-9-5-7-14-6-3-4-8-15(14)17/h3-10,12,23H,11H2,1-2H3
• InChIKey: YUHWHANFGJBKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}ethane-1-sulfonamide
• IUPAC传统名: 2,2,2-trifluoro-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}ethanesulfonamide
• 别名: 2,2,2-trifluoro-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 6.116231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1291955
• LogD (pH = 7.4): 2.4088638
• Log P: 3.2116168
• 摩尔折射率: 97.5305 cm^3
• 极化性: 38.497578 Å^3
• 极化表面积: 63.99 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: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.4
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4