4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)methyl]piperidine

• ChemBase编号: 792986
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(C)cccc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccccc1C)Cn1cccn1
• InChI: InChI=1S/C21H28N6/c1-3-27-20(16-26-12-6-11-22-26)23-24-21(27)18-9-13-25(14-10-18)15-19-8-5-4-7-17(19)2/h4-8,11-12,18H,3,9-10,13-16H2,1-2H3
• InChIKey: MITAMNUQFKXLIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67840123
• LogD (pH = 7.4): 0.8908593
• Log P: 2.5478928
• 摩尔折射率: 121.5381 cm^3
• 极化性: 41.15535 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.2
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6