N-[(1S)-1-[1-(4-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide

• ChemBase编号: 598925
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: c1(n(nc(n1)CC(C)C)c1ccc(cc1)F)[C@@H](NC(=O)C)C
• Canonical SMILES: CC(Cc1nn(c(n1)[C@@H](NC(=O)C)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H21FN4O/c1-10(2)9-15-19-16(11(3)18-12(4)22)21(20-15)14-7-5-13(17)6-8-14/h5-8,10-11H,9H2,1-4H3,(H,18,22)/t11-/m0/s1
• InChIKey: LTVXPCJMTLAVQK-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-[1-(4-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide
• IUPAC传统名: N-[(1S)-1-[2-(4-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]acetamide
• 别名: N-{(1S)-1-[1-(4-fluorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.533732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0611842
• LogD (pH = 7.4): 3.0611923
• Log P: 3.0611954
• 摩尔折射率: 83.9492 cm^3
• 极化性: 32.04333 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.7
• LOG S: -3.72
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5