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

• ChemBase编号: 843828
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C17H20F3N3O2/c1-3-12(4-2)21-16(24)15-9-13(22-23-15)10-25-14-7-5-6-11(8-14)17(18,19)20/h5-9,12H,3-4,10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: RWFGUGKLFIBOLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.110108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9205704
• LogD (pH = 7.4): 3.9124982
• Log P: 3.9206758
• 摩尔折射率: 88.4909 cm^3
• 极化性: 32.430195 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.35
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8