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

• ChemBase编号: 847766
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: n1c(n(nc1CC(=O)N)Cc1ccc(F)cc1)Cc1cc2nc([nH]c2cc1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cc1ccc2c(c1)nc([nH]2)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H19FN6O/c1-12-23-16-7-4-14(8-17(16)24-12)9-20-25-19(10-18(22)28)26-27(20)11-13-2-5-15(21)6-3-13/h2-8H,9-11H2,1H3,(H2,22,28)(H,23,24)
• InChIKey: ICTIEAYWIYKXFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-5-[(2-methyl-1H-1,3-benzodiazol-5-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-5-[(2-methyl-1H-1,3-benzodiazol-5-yl)methyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-(4-fluorobenzyl)-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: 12.683016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8708291
• LogD (pH = 7.4): 2.6154947
• Log P: 2.6471214
• 摩尔折射率: 114.269 cm^3
• 极化性: 39.58596 Å^3
• 极化表面积: 102.48 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: 2
• Log P: 1.66
• LOG S: -3.38
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 6