4-{[5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 520689
• 分子式: C17H24F3N5O
• 平均质量: 371.4005696
• 单一同位素质量: 371.19329507
• SMILES: c1(c2c(nc(o2)CC)C)n(nc(n1)CC1CCN(CC1)C)CC(F)(F)F
• Canonical SMILES: CCc1nc(c(o1)c1nc(nn1CC(F)(F)F)CC1CCN(CC1)C)C
• InChI: InChI=1S/C17H24F3N5O/c1-4-14-21-11(2)15(26-14)16-22-13(23-25(16)10-17(18,19)20)9-12-5-7-24(3)8-6-12/h12H,4-10H2,1-3H3
• InChIKey: DUCVDZUYNVJMQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47733265
• LogD (pH = 7.4): 1.21198
• Log P: 2.7328725
• 摩尔折射率: 113.859 cm^3
• 极化性: 34.405857 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.1
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6