N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 618659
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)Cc1onc(c1)C
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCCC1)C)Cc1onc(c1)C
• InChI: InChI=1S/C16H22N4O2/c1-11-9-15(20(18-11)13-6-4-3-5-7-13)17-16(21)10-14-8-12(2)19-22-14/h8-9,13H,3-7,10H2,1-2H3,(H,17,21)
• InChIKey: RRKCKMDOSRVRGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(3-methyl-5-isoxazolyl)acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.92
• 极化表面积: 72.95 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.349196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9084018
• LogD (pH = 7.4): 1.9089965
• Log P: 1.9090044
• 摩尔折射率: 95.3163 cm^3
• 极化性: 31.38724 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4