2-[5-(1-hydroxy-3-methylbutyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 450700
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: c1(n(nc(n1)CC(=O)N)c1ccc(C(F)(F)F)cc1)C(CC(C)C)O
• Canonical SMILES: CC(CC(c1nc(nn1c1ccc(cc1)C(F)(F)F)CC(=O)N)O)C
• InChI: InChI=1S/C16H19F3N4O2/c1-9(2)7-12(24)15-21-14(8-13(20)25)22-23(15)11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12,24H,7-8H2,1-2H3,(H2,20,25)
• InChIKey: OOSGSCNBPHMTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-hydroxy-3-methylbutyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(1-hydroxy-3-methylbutyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{5-(1-hydroxy-3-methylbutyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.34898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9070284
• LogD (pH = 7.4): 2.90703
• Log P: 2.9070306
• 摩尔折射率: 86.6686 cm^3
• 极化性: 32.375473 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.56
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 7