N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(2-hydroxyphenyl)-N-methylacetamide

• ChemBase编号: 628751
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)Cc1c(O)cccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)Cc1ccccc1O)C
• InChI: InChI=1S/C19H18FN3O2/c1-23(18(25)10-14-4-2-3-5-17(14)24)12-15-11-21-22-19(15)13-6-8-16(20)9-7-13/h2-9,11,24H,10,12H2,1H3,(H,21,22)
• InChIKey: AQFLJEAFTPEADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(2-hydroxyphenyl)-N-methylacetamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-2-(2-hydroxyphenyl)-N-methylacetamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(2-hydroxyphenyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.283943
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.686251
• LogD (pH = 7.4): 2.6808202
• Log P: 2.6864238
• 摩尔折射率: 94.4922 cm^3
• 极化性: 36.49026 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.82
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5