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

• ChemBase编号: 692102
• 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(Cc2ccc(cc2)CC)CC1)C)Cn1nccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C21H28N6/c1-3-17-5-7-18(8-6-17)15-26-13-9-19(10-14-26)21-24-23-20(25(21)2)16-27-12-4-11-22-27/h4-8,11-12,19H,3,9-10,13-16H2,1-2H3
• InChIKey: HIKVHXOJYCPBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(4-ethylbenzyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-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): -0.44224966
• LogD (pH = 7.4): 1.2389477
• Log P: 2.6356535
• 摩尔折射率: 121.3905 cm^3
• 极化性: 41.154427 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