2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide

• ChemBase编号: 826907
• 分子式: C14H19ClN4O2
• 平均质量: 310.77926
• 单一同位素质量: 310.11965355
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)Cn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C14H19ClN4O2/c1-5-11-6-12(21-17-11)7-18(4)13(20)8-19-10(3)14(15)9(2)16-19/h6H,5,7-8H2,1-4H3
• InChIKey: AIQLSDDIBOTPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide
• 别名: 2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-ethylisoxazol-5-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2949471
• LogD (pH = 7.4): 1.2953948
• Log P: 1.2954005
• 摩尔折射率: 92.3581 cm^3
• 极化性: 30.399174 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 1.94
• LOG S: -3.12
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5