2-[1-(2-methoxyphenyl)-5-[(2-methyl-1H-1,3-benzodiazol-5-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 359525
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(c(nc(n1)CC(=O)N)Cc1cc2nc([nH]c2cc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1Cc1ccc2c(c1)nc([nH]2)C)CC(=O)N
• InChI: InChI=1S/C20H20N6O2/c1-12-22-14-8-7-13(9-15(14)23-12)10-20-24-19(11-18(21)27)25-26(20)16-5-3-4-6-17(16)28-2/h3-9H,10-11H2,1-2H3,(H2,21,27)(H,22,23)
• InChIKey: LFVJPWQXSXDWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyphenyl)-5-[(2-methyl-1H-1,3-benzodiazol-5-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-methoxyphenyl)-5-[(2-methyl-1H-1,3-benzodiazol-5-yl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2-methoxyphenyl)-5-[(2-methyl-1H-benzimidazol-5-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.678556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.458317
• LogD (pH = 7.4): 2.198657
• Log P: 2.2298017
• 摩尔折射率: 105.3615 cm^3
• 极化性: 41.363045 Å^3
• 极化表面积: 111.71 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.29
• 极化表面积: 111.71 Å^2
• 可自由旋转的化学键: 6