4-(1H-pyrazol-4-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}butanamide

• ChemBase编号: 424319
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: C(c1c(C(NC(=O)CCCc2c[nH]nc2)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(NC(c1ccccc1C(F)(F)F)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H18F3N3O/c1-11(13-6-2-3-7-14(13)16(17,18)19)22-15(23)8-4-5-12-9-20-21-10-12/h2-3,6-7,9-11H,4-5,8H2,1H3,(H,20,21)(H,22,23)
• InChIKey: IULLLSTWPVWMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-4-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}butanamide
• IUPAC传统名: 4-(1H-pyrazol-4-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}butanamide
• 别名: 4-(1H-pyrazol-4-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.622255
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2398016
• LogD (pH = 7.4): 3.2399435
• Log P: 3.2399454
• 摩尔折射率: 81.979 cm^3
• 极化性: 30.061056 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.6
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7