N-(1-methoxypropan-2-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 750014
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H18F3N3O3/c1-10(8-24-2)20-15(23)14-7-12(21-22-14)9-25-13-5-3-4-11(6-13)16(17,18)19/h3-7,10H,8-9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: QUOFGFLPUPNHKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.107981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4717417
• LogD (pH = 7.4): 2.4636302
• Log P: 2.4718475
• 摩尔折射率: 85.7378 cm^3
• 极化性: 31.383194 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -5.46
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6