4-(1H-pyrazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}benzamide

• ChemBase编号: 323056
• 分子式: C19H16F3N3O
• 平均质量: 359.3450496
• 单一同位素质量: 359.12454681
• SMILES: C(c1cc(CCNC(=O)c2ccc(c3n[nH]cc3)cc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O/c20-19(21,22)16-3-1-2-13(12-16)8-10-23-18(26)15-6-4-14(5-7-15)17-9-11-24-25-17/h1-7,9,11-12H,8,10H2,(H,23,26)(H,24,25)
• InChIKey: JNPKOZBJGBYDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}benzamide
• IUPAC传统名: 4-(1H-pyrazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}benzamide
• 别名: 4-(1H-pyrazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.38052
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2756557
• LogD (pH = 7.4): 4.2758026
• Log P: 4.2758045
• 摩尔折射率: 93.826 cm^3
• 极化性: 35.14499 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.67
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6