3-cyclopentyl-5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 525649
• 分子式: C16H21F3N4O
• 平均质量: 342.3593496
• 单一同位素质量: 342.16674597
• SMILES: n1c(nn(c1CCc1c(onc1C)C)CC(F)(F)F)C1CCCC1
• Canonical SMILES: Cc1onc(c1CCc1nc(nn1CC(F)(F)F)C1CCCC1)C
• InChI: InChI=1S/C16H21F3N4O/c1-10-13(11(2)24-22-10)7-8-14-20-15(12-5-3-4-6-12)21-23(14)9-16(17,18)19/h12H,3-9H2,1-2H3
• InChIKey: FBCVUWCPIDHZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopentyl-5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-cyclopentyl-5-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-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): 3.9423914
• LogD (pH = 7.4): 3.9428558
• Log P: 3.9428618
• 摩尔折射率: 95.758 cm^3
• 极化性: 30.292196 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.62
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 6