1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 526833
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2nc[nH]n2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)C(=O)c1n[nH]cn1)c1ccccc1C
• InChI: InChI=1S/C19H22N6O2/c1-13-5-3-4-6-15(13)18-22-16(14(2)27-18)11-24-7-9-25(10-8-24)19(26)17-20-12-21-23-17/h3-6,12H,7-11H2,1-2H3,(H,20,21,23)
• InChIKey: DKFHEADNXKBUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.227191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6356494
• LogD (pH = 7.4): 1.9094439
• Log P: 1.9750465
• 摩尔折射率: 113.5946 cm^3
• 极化性: 38.49739 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.65
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4