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

• ChemBase编号: 478178
• 分子式: C26H30N6
• 平均质量: 426.5566
• 单一同位素质量: 426.25319499
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCCC(C1)c1nncn1C)c1ccc(cc1)C
• InChI: InChI=1S/C26H30N6/c1-19-9-11-24(12-10-19)32-17-23(25(29-32)21-7-4-6-20(2)14-21)16-31-13-5-8-22(15-31)26-28-27-18-30(26)3/h4,6-7,9-12,14,17-18,22H,5,8,13,15-16H2,1-3H3
• InChIKey: KIQRBDHFUVOPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidine
• 别名: 1-{[3-(3-methylphenyl)-1-(4-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): 1.5114616
• LogD (pH = 7.4): 3.062655
• Log P: 4.7538085
• 摩尔折射率: 131.9596 cm^3
• 极化性: 51.009727 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: -6.63
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5