N-(2,3-dihydroxypropyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 725517
• 分子式: C15H16F3N3O4
• 平均质量: 359.3004496
• 单一同位素质量: 359.10929067
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C15H16F3N3O4/c16-15(17,18)9-2-1-3-12(4-9)25-8-10-5-13(21-20-10)14(24)19-6-11(23)7-22/h1-5,11,22-23H,6-8H2,(H,19,24)(H,20,21)
• InChIKey: TXSYUEHEESPZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydroxypropyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.111629
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.7817061
• LogD (pH = 7.4): 0.77366173
• Log P: 0.781811
• 摩尔折射率: 82.5303 cm^3
• 极化性: 30.224245 Å^3
• 极化表面积: 107.47 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: 5
• 质子供体: 4
• Log P: -0.05
• LOG S: -3.09
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 8