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

• ChemBase编号: 560585
• 分子式: C25H27FN6O
• 平均质量: 446.5198832
• 单一同位素质量: 446.22303773
• SMILES: n1(nc(c(c1)CN1CC(c2n(cnn2)C)CCC1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN1CCCC(C1)c1nncn1C)c1ccccc1F
• InChI: InChI=1S/C25H27FN6O/c1-30-17-27-28-25(30)19-6-5-13-31(14-19)15-20-16-32(23-8-4-3-7-22(23)26)29-24(20)18-9-11-21(33-2)12-10-18/h3-4,7-12,16-17,19H,5-6,13-15H2,1-2H3
• InChIKey: MXNKUQZYWCAANX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5580023
• LogD (pH = 7.4): 2.190959
• Log P: 3.711996
• 摩尔折射率: 128.5568 cm^3
• 极化性: 49.5813 Å^3
• 极化表面积: 61.0 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: 7
• 质子供体: 0
• Log P: 3.28
• LOG S: -5.44
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5