2-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-phenyl-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 399820
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(n(nc(n1)c1ccccc1)c1ncccc1)c1c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1c1nc(nn1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C19H17N5O2/c1-13-15(12-25-2)17(23-26-13)19-21-18(14-8-4-3-5-9-14)22-24(19)16-10-6-7-11-20-16/h3-11H,12H2,1-2H3
• InChIKey: PBPCOIPDQAJCHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-phenyl-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-phenyl-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{5-[4-(methoxymethyl)-5-methylisoxazol-3-yl]-3-phenyl-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9428785
• LogD (pH = 7.4): 3.9429147
• Log P: 3.9429152
• 摩尔折射率: 120.0499 cm^3
• 极化性: 37.63725 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.88
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5