4-chloro-3-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 489209
• 分子式: C15H13ClN4O2
• 平均质量: 316.74232
• 单一同位素质量: 316.07270336
• SMILES: c1(c(c(n[nH]1)C)Cl)C(=O)NCc1noc(c1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1Cl)C)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C15H13ClN4O2/c1-9-13(16)14(19-18-9)15(21)17-8-11-7-12(22-20-11)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,21)(H,18,19)
• InChIKey: ACYLVOROOHYHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-5-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 4-chloro-3-methyl-N-[(5-phenylisoxazol-3-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.365186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7442687
• LogD (pH = 7.4): 1.701351
• Log P: 1.744879
• 摩尔折射率: 83.5404 cm^3
• 极化性: 32.04413 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.6
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4