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

• ChemBase编号: 500208
• 分子式: C17H22F3N5O
• 平均质量: 369.3846896
• 单一同位素质量: 369.17764501
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N5O/c1-2-3-7-24-9-6-21-15(24)12-5-4-8-25(11-12)16(26)13-10-14(23-22-13)17(18,19)20/h6,9-10,12H,2-5,7-8,11H2,1H3,(H,22,23)
• InChIKey: WKODQRNCEXNPFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3427105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0685563
• LogD (pH = 7.4): 2.6618927
• Log P: 2.7369015
• 摩尔折射率: 91.9044 cm^3
• 极化性: 33.345432 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.57
• LOG S: -3.23
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6