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

• ChemBase编号: 407516
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: C(Oc1c(CNC(=O)CCCc2c[nH]nc2)cccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccccc1OC(F)(F)F)CCCc1c[nH]nc1
• InChI: InChI=1S/C15H16F3N3O2/c16-15(17,18)23-13-6-2-1-5-12(13)10-19-14(22)7-3-4-11-8-20-21-9-11/h1-2,5-6,8-9H,3-4,7,10H2,(H,19,22)(H,20,21)
• InChIKey: JZSYPFARBKXTQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5338955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3764899
• LogD (pH = 7.4): 3.3766315
• Log P: 3.3766336
• 摩尔折射率: 74.6568 cm^3
• 极化性: 29.010605 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.65
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8