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

• ChemBase编号: 378013
• 分子式: C13H17ClN4O3
• 平均质量: 312.75208
• 单一同位素质量: 312.0989181
• SMILES: c1(c(c(on1)C)CO)C(=O)NCCn1nc(c(c1C)Cl)C
• Canonical SMILES: OCc1c(C)onc1C(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C13H17ClN4O3/c1-7-11(14)8(2)18(16-7)5-4-15-13(20)12-10(6-19)9(3)21-17-12/h19H,4-6H2,1-3H3,(H,15,20)
• InChIKey: XOZZMDJBARYGPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.258851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39419317
• LogD (pH = 7.4): 0.39471447
• Log P: 0.39472654
• 摩尔折射率: 90.6071 cm^3
• 极化性: 29.061218 Å^3
• 极化表面积: 93.18 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.89
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 5