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

• ChemBase编号: 457920
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ncccc1)c1c(onc1)C
• Canonical SMILES: Cc1oncc1c1nc(nn1c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C19H17N5O/c1-14-16(13-21-25-14)19-22-17(11-10-15-7-3-2-4-8-15)23-24(19)18-9-5-6-12-20-18/h2-9,12-13H,10-11H2,1H3
• InChIKey: WNIZFQFZAMJHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-methyl-1,2-oxazol-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-[5-(5-methyl-1,2-oxazol-4-yl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine
• 别名: 2-[5-(5-methylisoxazol-4-yl)-3-(2-phenylethyl)-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): 4.1267195
• LogD (pH = 7.4): 4.126771
• Log P: 4.1267715
• 摩尔折射率: 107.391 cm^3
• 极化性: 36.10696 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: 3.04
• LOG S: -4.21
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5