2-[5-(5-ethyl-1,3-oxazol-4-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 397347
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)c1ncoc1CC
• Canonical SMILES: CCc1ocnc1c1nc(nn1c1ccccn1)CC(C)C
• InChI: InChI=1S/C16H19N5O/c1-4-12-15(18-10-22-12)16-19-13(9-11(2)3)20-21(16)14-7-5-6-8-17-14/h5-8,10-11H,4,9H2,1-3H3
• InChIKey: MCACYSBSSLZKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-ethyl-1,3-oxazol-4-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-[5-(5-ethyl-1,3-oxazol-4-yl)-3-(2-methylpropyl)-1,2,4-triazol-1-yl]pyridine
• 别名: 2-[5-(5-ethyl-1,3-oxazol-4-yl)-3-isobutyl-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.664907
• LogD (pH = 7.4): 3.664947
• Log P: 3.6649475
• 摩尔折射率: 95.264 cm^3
• 极化性: 32.116528 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.57
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5