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

• ChemBase编号: 635120
• 分子式: C19H16F3N3O2
• 平均质量: 375.3444496
• 单一同位素质量: 375.11946143
• SMILES: C(c1c(C(CNC(=O)c2cc(n3nccc3)ccc2)O)cccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C19H16F3N3O2/c20-19(21,22)16-8-2-1-7-15(16)17(26)12-23-18(27)13-5-3-6-14(11-13)25-10-4-9-24-25/h1-11,17,26H,12H2,(H,23,27)
• InChIKey: GVZCLWPLQPHFPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.871912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.10531
• LogD (pH = 7.4): 3.1053665
• Log P: 3.1053674
• 摩尔折射率: 94.9436 cm^3
• 极化性: 35.17031 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.07
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6