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

• ChemBase编号: 776434
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c([nH]nc1C)c1cc(NC(=O)C(CC)CC)c(cc1)C
• Canonical SMILES: CCC(C(=O)Nc1cc(ccc1C)c1[nH]nc(n1)C)CC
• InChI: InChI=1S/C16H22N4O/c1-5-12(6-2)16(21)18-14-9-13(8-7-10(14)3)15-17-11(4)19-20-15/h7-9,12H,5-6H2,1-4H3,(H,18,21)(H,17,19,20)
• InChIKey: MYQWKBPULHWTFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.934624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0566707
• LogD (pH = 7.4): 4.044797
• Log P: 4.0569415
• 摩尔折射率: 96.9531 cm^3
• 极化性: 32.291046 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: 3.03
• LOG S: -3.88
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5