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

• ChemBase编号: 720038
• 分子式: C19H20F3N5
• 平均质量: 375.3908096
• 单一同位素质量: 375.16708033
• SMILES: c1(c(C2CN(Cc3n[nH]cc3)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1n[nH]cc1)(F)F
• InChI: InChI=1S/C19H20F3N5/c20-19(21,22)15-5-1-3-13(9-15)17-10-24-26-18(17)14-4-2-8-27(11-14)12-16-6-7-23-25-16/h1,3,5-7,9-10,14H,2,4,8,11-12H2,(H,23,25)(H,24,26)
• InChIKey: QPSCAMWDJWRAMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.964122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.81157464
• LogD (pH = 7.4): 2.5764306
• Log P: 3.2843497
• 摩尔折射率: 99.2045 cm^3
• 极化性: 37.201763 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -5.13
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4