4-[1-cyclohexyl-5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 560030
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc(nn1C1CCCCC1)c1ccc(C(=O)N)cc1)c1noc(c1)C
• Canonical SMILES: Cc1onc(c1)c1nc(nn1C1CCCCC1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H21N5O2/c1-12-11-16(23-26-12)19-21-18(14-9-7-13(8-10-14)17(20)25)22-24(19)15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H2,20,25)
• InChIKey: JFIULDUJFTUWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-cyclohexyl-5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[1-cyclohexyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]benzamide
• 别名: 4-[1-cyclohexyl-5-(5-methylisoxazol-3-yl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.903788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5608566
• LogD (pH = 7.4): 3.5608578
• Log P: 3.5608578
• 摩尔折射率: 130.9605 cm^3
• 极化性: 37.638733 Å^3
• 极化表面积: 99.83 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: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.62
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 4