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

• ChemBase编号: 743692
• 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(Cc2cc(ccc2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1)C)Cn1cccn1
• InChI: InChI=1S/C21H28N6/c1-3-27-20(16-26-11-5-10-22-26)23-24-21(27)19-8-12-25(13-9-19)15-18-7-4-6-17(2)14-18/h4-7,10-11,14,19H,3,8-9,12-13,15-16H2,1-2H3
• InChIKey: NGNUHSAQALBKRW-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-[(3-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylphenyl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5977673
• LogD (pH = 7.4): 1.0416169
• Log P: 2.5478928
• 摩尔折射率: 121.5381 cm^3
• 极化性: 41.155125 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