N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 462331
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCc1nncn1C1CCCCC1)C
• InChI: InChI=1S/C17H25N5O2/c1-12(2)8-14-9-15(21-24-14)17(23)18-10-16-20-19-11-22(16)13-6-4-3-5-7-13/h9,11-13H,3-8,10H2,1-2H3,(H,18,23)
• InChIKey: AUGDSVXMTYXXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-5-isobutylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.238875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.993182
• LogD (pH = 7.4): 1.9932868
• Log P: 1.9932939
• 摩尔折射率: 92.9479 cm^3
• 极化性: 34.099144 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.32
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6