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

• ChemBase编号: 709121
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1ccccc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c1-25(14-17-12-19(24-27-17)15-8-4-2-5-9-15)21(26)18-13-22-23-20(18)16-10-6-3-7-11-16/h2-13H,14H2,1H3,(H,22,23)
• InChIKey: YPUREFJRQFIMNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.34
• 极化表面积: 75.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.794097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.650564
• LogD (pH = 7.4): 3.650419
• Log P: 3.6505933
• 摩尔折射率: 104.0777 cm^3
• 极化性: 41.162823 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5