5-cyclopropyl-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 774592
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1c(C2CC2)onc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1cnoc1C1CC1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-3-16-12(2)18(23(22-16)14-7-5-4-6-8-14)21-19(24)15-11-20-25-17(15)13-9-10-13/h4-8,11,13H,3,9-10H2,1-2H3,(H,21,24)
• InChIKey: DYCFEKZKTZWYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-1,2-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.410277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5732632
• LogD (pH = 7.4): 3.573401
• Log P: 3.5734437
• 摩尔折射率: 97.2512 cm^3
• 极化性: 36.091232 Å^3
• 极化表面积: 72.95 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: 1.96
• LOG S: -3.33
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5