2-{5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 637755
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(nc(n1)CC(=O)N)CCn1c(ncc1)CC)Cc1c(C)cccc1
• Canonical SMILES: CCc1nccn1CCc1nc(nn1Cc1ccccc1C)CC(=O)N
• InChI: InChI=1S/C19H24N6O/c1-3-18-21-9-11-24(18)10-8-19-22-17(12-16(20)26)23-25(19)13-15-7-5-4-6-14(15)2/h4-7,9,11H,3,8,10,12-13H2,1-2H3,(H2,20,26)
• InChIKey: QPBDCDAHBKRAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-(2-methylbenzyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.656459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3923738
• LogD (pH = 7.4): 2.2689264
• Log P: 2.4709904
• 摩尔折射率: 112.1381 cm^3
• 极化性: 37.804974 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.67
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 8