1-phenyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 494249
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C16H17N5O2/c1-11(2)14-8-13(23-19-14)9-17-16(22)15-10-18-20-21(15)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,17,22)
• InChIKey: AKXCODLBQKSDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(3-isopropylisoxazol-5-yl)methyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.943487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.056415
• LogD (pH = 7.4): 2.0564167
• Log P: 2.056418
• 摩尔折射率: 86.3543 cm^3
• 极化性: 32.244827 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 2.08
• LOG S: -3.25
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5