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

• ChemBase编号: 435961
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2c(CC)cccc2)CC1)Cn1cncc1)C
• Canonical SMILES: CCc1ccccc1CN1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C21H28N6/c1-3-17-6-4-5-7-19(17)14-26-11-8-18(9-12-26)21-24-23-20(25(21)2)15-27-13-10-22-16-27/h4-7,10,13,16,18H,3,8-9,11-12,14-15H2,1-2H3
• InChIKey: PGMJNZVYMGXUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylphenyl)methyl]-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-ethylphenyl)methyl]-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-ethylbenzyl)-4-[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): -1.456406
• LogD (pH = 7.4): 0.55609804
• Log P: 2.3129995
• 摩尔折射率: 110.3386 cm^3
• 极化性: 41.161022 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: 2.37
• LOG S: -2.87
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6