N-({1-tert-butyl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)acetamide

• ChemBase编号: 541386
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1(c(nc(n1)Cc1ccc(cc1)OC)CNC(=O)C)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)CNC(=O)C)C(C)(C)C
• InChI: InChI=1S/C17H24N4O2/c1-12(22)18-11-16-19-15(20-21(16)17(2,3)4)10-13-6-8-14(23-5)9-7-13/h6-9H,10-11H2,1-5H3,(H,18,22)
• InChIKey: YQNQIGFKQWARFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.379328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8862439
• LogD (pH = 7.4): 1.8862647
• Log P: 1.8862653
• 摩尔折射率: 100.9948 cm^3
• 极化性: 34.145824 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.44
• LOG S: -2.74
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6