1-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 467989
• 分子式: C24H24ClFN6
• 平均质量: 450.9389632
• 单一同位素质量: 450.1735007
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CN1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C24H24ClFN6/c1-30-16-27-28-24(30)17-5-4-12-31(13-17)14-18-15-32(20-10-8-19(26)9-11-20)29-23(18)21-6-2-3-7-22(21)25/h2-3,6-11,15-17H,4-5,12-14H2,1H3
• InChIKey: QOLHAUPJNMDBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.654588
• LogD (pH = 7.4): 3.4161797
• Log P: 4.473712
• 摩尔折射率: 126.8984 cm^3
• 极化性: 48.933628 Å^3
• 极化表面积: 51.77 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: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -6.63
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5