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

• ChemBase编号: 500781
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c2c(c(on2)C)COC)nc(nn1c1cc(ncc1)C)c1ccccc1
• Canonical SMILES: COCc1c(C)onc1c1nc(nn1c1ccnc(c1)C)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c1-13-11-16(9-10-21-13)25-20(18-17(12-26-3)14(2)27-24-18)22-19(23-25)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3
• InChIKey: HTYFFZYNWHRVKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0433545
• LogD (pH = 7.4): 2.92588
• Log P: 3.517268
• 摩尔折射率: 124.3279 cm^3
• 极化性: 40.071327 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: 3.01
• LOG S: -4.41
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5