4-(1H-imidazol-2-yl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 442888
• 分子式: C13H14F3N5O
• 平均质量: 313.2783696
• 单一同位素质量: 313.11504475
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C13H14F3N5O/c14-13(15,16)10-7-9(19-20-10)12(22)21-5-1-8(2-6-21)11-17-3-4-18-11/h3-4,7-8H,1-2,5-6H2,(H,17,18)(H,19,20)
• InChIKey: AAIZLJKOJBWOCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3455515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26455054
• LogD (pH = 7.4): 0.94214237
• Log P: 0.9101035
• 摩尔折射率: 73.2881 cm^3
• 极化性: 26.195757 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.53
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3