1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 617187
• 分子式: C26H30N6
• 平均质量: 426.5566
• 单一同位素质量: 426.25319499
• SMILES: n1(nc(c(c1)CN1CC(c2n(cnn2)C)CCC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CN1CCCC(C1)c1nncn1C)C
• InChI: InChI=1S/C26H30N6/c1-19-11-12-20(2)24(14-19)32-17-23(25(29-32)21-8-5-4-6-9-21)16-31-13-7-10-22(15-31)26-28-27-18-30(26)3/h4-6,8-9,11-12,14,17-18,22H,7,10,13,15-16H2,1-3H3
• InChIKey: BLNBXDAZYJRMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-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): 1.5143569
• LogD (pH = 7.4): 3.0688438
• Log P: 4.7538085
• 摩尔折射率: 131.9596 cm^3
• 极化性: 51.01087 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: 3.97
• LOG S: -6.51
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5