2-(1-butyl-5-{hydroxy[4-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 705214
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: c1(nc(nn1CCCC)CC(=O)N)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: CCCCn1nc(nc1C(c1ccc(cc1)C(F)(F)F)O)CC(=O)N
• InChI: InChI=1S/C16H19F3N4O2/c1-2-3-8-23-15(21-13(22-23)9-12(20)24)14(25)10-4-6-11(7-5-10)16(17,18)19/h4-7,14,25H,2-3,8-9H2,1H3,(H2,20,24)
• InChIKey: HDHQJBIGKLVRJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.659167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6733606
• LogD (pH = 7.4): 2.6733625
• Log P: 2.6733649
• 摩尔折射率: 97.2743 cm^3
• 极化性: 31.68208 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.22
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 8