1-(2-methylpropyl)-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

• ChemBase编号: 760277
• 分子式: C19H24F3N3
• 平均质量: 351.4091696
• 单一同位素质量: 351.19223244
• SMILES: c1(c(C2CN(CC(C)C)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H24F3N3/c1-13(2)11-25-8-4-6-15(12-25)18-17(10-23-24-18)14-5-3-7-16(9-14)19(20,21)22/h3,5,7,9-10,13,15H,4,6,8,11-12H2,1-2H3,(H,23,24)
• InChIKey: NUVDKAIHOWIXET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354746
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9710572
• LogD (pH = 7.4): 1.9771669
• Log P: 4.418524
• 摩尔折射率: 95.1709 cm^3
• 极化性: 36.286526 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.86
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3