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

• ChemBase编号: 629574
• 分子式: C25H26F2N6
• 平均质量: 448.5109464
• 单一同位素质量: 448.2187013
• SMILES: n1(nc(c(c1)CN1CC(c2n(cnn2)C)CCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C25H26F2N6/c1-17-6-3-4-8-21(17)24-19(15-33(30-24)23-10-9-20(26)12-22(23)27)14-32-11-5-7-18(13-32)25-29-28-16-31(25)2/h3-4,6,8-10,12,15-16,18H,5,7,11,13-14H2,1-2H3
• InChIKey: HZGMBOUTXUFDRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-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): 1.3586994
• LogD (pH = 7.4): 2.9816246
• Log P: 4.5257907
• 摩尔折射率: 127.3512 cm^3
• 极化性: 48.475636 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: 3.73
• LOG S: -6.41
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5