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

• ChemBase编号: 596018
• 分子式: C18H24F3N5O
• 平均质量: 383.4112696
• 单一同位素质量: 383.19329507
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C18H24F3N5O/c1-3-4-8-25-10-7-22-16(25)13-6-5-9-26(12-13)17(27)14-11-15(18(19,20)21)23-24(14)2/h7,10-11,13H,3-6,8-9,12H2,1-2H3
• InChIKey: LYEXBKMCVQSWIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1928458
• LogD (pH = 7.4): 2.8316603
• Log P: 2.8605776
• 摩尔折射率: 107.1204 cm^3
• 极化性: 35.084957 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 1.42
• LOG S: -3.21
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6