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

• ChemBase编号: 389696
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C14H18N4O2/c1-9-7-10(2)18(17-9)6-5-15-14(19)12-13(11-3-4-11)20-8-16-12/h7-8,11H,3-6H2,1-2H3,(H,15,19)
• InChIKey: PHLYPSJHFKWEDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.61
• LOG S: -4.51
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 85.4472 cm^3
• 极化性: 27.534605 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
• Acid pKa: 14.140938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5561674
• LogD (pH = 7.4): 0.5591093
• Log P: 0.55914694