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

• ChemBase编号: 475102
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2c(CC)cccc2)CCC1)C
• Canonical SMILES: CCc1ccccc1CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C21H28N6/c1-3-17-7-4-5-8-18(17)13-26-11-6-9-19(14-26)21-24-23-20(25(21)2)15-27-12-10-22-16-27/h4-5,7-8,10,12,16,19H,3,6,9,11,13-15H2,1-2H3
• InChIKey: PAHBUJCGHULBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylphenyl)methyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-ethylphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-ethylbenzyl)-3-[5-(1H-imidazol-1-ylmethyl)-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): -1.3928746
• LogD (pH = 7.4): 0.4764724
• Log P: 2.4689069
• 摩尔折射率: 110.1846 cm^3
• 极化性: 41.16073 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: 2.47
• LOG S: -2.96
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6