N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 704031
• 分子式: C19H15F4N3O2
• 平均质量: 393.3349128
• 单一同位素质量: 393.11003962
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1c(C(F)(F)F)ccc(c1)F
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C19H15F4N3O2/c1-28-14-4-2-3-11(8-14)16-9-17(26-25-16)18(27)24-10-12-7-13(20)5-6-15(12)19(21,22)23/h2-9H,10H2,1H3,(H,24,27)(H,25,26)
• InChIKey: KUURYJKLJTVPRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[5-fluoro-2-(trifluoromethyl)benzyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.356294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8920991
• LogD (pH = 7.4): 3.887516
• Log P: 3.8921752
• 摩尔折射率: 95.6281 cm^3
• 极化性: 35.644936 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.92
• LOG S: -4.56
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6