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

• ChemBase编号: 704128
• 分子式: C17H15F3N4O
• 平均质量: 348.3224096
• 单一同位素质量: 348.11979578
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)Cn1nc(nc1)C1CC1
• Canonical SMILES: Cc1oc(nc1Cn1cnc(n1)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O/c1-10-14(8-24-9-21-15(23-24)11-5-6-11)22-16(25-10)12-3-2-4-13(7-12)17(18,19)20/h2-4,7,9,11H,5-6,8H2,1H3
• InChIKey: RGSYAYRWAYLAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,4-triazole
• 别名: 3-cyclopropyl-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-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): 3.8416421
• LogD (pH = 7.4): 3.8417723
• Log P: 3.841774
• 摩尔折射率: 107.1839 cm^3
• 极化性: 31.464918 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.13
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4