N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 590495
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C16H24N4O2/c1-7-13-17-10(2)14(22-13)15(21)20(6)9-11-8-12(19-18-11)16(3,4)5/h8H,7,9H2,1-6H3,(H,18,19)
• InChIKey: XZAAUEIMBAFKRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9671035
• LogD (pH = 7.4): 1.9676592
• Log P: 1.9676663
• 摩尔折射率: 85.6472 cm^3
• 极化性: 31.914986 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.81
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5