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

• ChemBase编号: 622899
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(n(c(nn1)C1CN(Cc2ccc(cc2)CC)CCC1)C)Cn1nccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C21H28N6/c1-3-17-7-9-18(10-8-17)14-26-12-4-6-19(15-26)21-24-23-20(25(21)2)16-27-13-5-11-22-27/h5,7-11,13,19H,3-4,6,12,14-16H2,1-2H3
• InChIKey: GLYVIKLMDIHJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(4-ethylbenzyl)-3-[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): -0.42176914
• LogD (pH = 7.4): 1.1604141
• Log P: 2.7915611
• 摩尔折射率: 121.2365 cm^3
• 极化性: 41.154133 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: 2.85
• LOG S: -3.28
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6