3-cyclopropyl-5-(5-methyl-1,3-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 778652
• 分子式: C16H13F3N4O
• 平均质量: 334.2958296
• 单一同位素质量: 334.10414572
• SMILES: c1(nc(nn1c1ccc(C(F)(F)F)cc1)C1CC1)c1ncoc1C
• Canonical SMILES: Cc1ocnc1c1nc(nn1c1ccc(cc1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C16H13F3N4O/c1-9-13(20-8-24-9)15-21-14(10-2-3-10)22-23(15)12-6-4-11(5-7-12)16(17,18)19/h4-8,10H,2-3H2,1H3
• InChIKey: NQTNEBMBSJNPCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(5-methyl-1,3-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(5-methyl-1,3-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-5-(5-methyl-1,3-oxazol-4-yl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9955096
• LogD (pH = 7.4): 3.9955115
• Log P: 3.9955115
• 摩尔折射率: 92.1798 cm^3
• 极化性: 30.354126 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.5
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3