N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 477574
• 分子式: C19H16F3N3O2
• 平均质量: 375.3444496
• 单一同位素质量: 375.11946143
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCC(c1c(C(F)(F)F)cccc1)O
• Canonical SMILES: OC(c1ccccc1C(F)(F)F)CNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H16F3N3O2/c20-19(21,22)15-9-5-4-8-13(15)16(26)11-23-18(27)14-10-24-25-17(14)12-6-2-1-3-7-12/h1-10,16,26H,11H2,(H,23,27)(H,24,25)
• InChIKey: KDUKVFTVXNLGMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.936337
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3567657
• LogD (pH = 7.4): 3.3555562
• Log P: 3.3568084
• 摩尔折射率: 95.0335 cm^3
• 极化性: 35.81572 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 2.73
• LOG S: -4.27
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6