N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,2-diphenylacetamide

• ChemBase编号: 826040
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1c(n[nH]c1C)CNC(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H18N4O/c1-13-20-16(22-21-13)12-19-18(23)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17H,12H2,1H3,(H,19,23)(H,20,21,22)
• InChIKey: KWSSAYFKRFRRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,2-diphenylacetamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,2-diphenylacetamide
• 别名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 9.045214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8248951
• LogD (pH = 7.4): 2.8159037
• Log P: 2.8253524
• 摩尔折射率: 90.1795 cm^3
• 极化性: 33.93092 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.9
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5