1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-(trifluoromethyl)piperidine

• ChemBase编号: 844880
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N1CCC(C(F)(F)F)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-25-13-4-2-11(3-5-13)14-10-15(22-21-14)16(24)23-8-6-12(7-9-23)17(18,19)20/h2-5,10,12H,6-9H2,1H3,(H,21,22)
• InChIKey: JUSALFFAYCRMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-(trifluoromethyl)piperidine
• IUPAC传统名: 1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-4-(trifluoromethyl)piperidine
• 别名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-4-(trifluoromethyl)piperidine

理论计算性质

JChem

• Acid pKa: 9.431004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7854362
• LogD (pH = 7.4): 2.781581
• Log P: 2.7855074
• 摩尔折射率: 87.2706 cm^3
• 极化性: 32.99291 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.86
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4