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

• ChemBase编号: 649331
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: n1n(c(nc1c1ccc(cc1)Cl)CNC(=O)C)C(C)(C)C
• Canonical SMILES: CC(=O)NCc1nc(nn1C(C)(C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H19ClN4O/c1-10(21)17-9-13-18-14(19-20(13)15(2,3)4)11-5-7-12(16)8-6-11/h5-8H,9H2,1-4H3,(H,17,21)
• InChIKey: UJTQBCXIZXOYJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.025069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.683755
• LogD (pH = 7.4): 2.6837587
• Log P: 2.68376
• 摩尔折射率: 105.4012 cm^3
• 极化性: 32.41704 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.74
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4