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

• ChemBase编号: 639604
• 分子式: C20H15FN4O2
• 平均质量: 362.3571032
• 单一同位素质量: 362.11790396
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H15FN4O2/c21-15-8-4-7-14(9-15)18-17(11-23-25-18)19(26)22-10-16-12-27-20(24-16)13-5-2-1-3-6-13/h1-9,11-12H,10H2,(H,22,26)(H,23,25)
• InChIKey: JZHZBSYFXPFXTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.659741
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3000767
• LogD (pH = 7.4): 3.2977664
• Log P: 3.3001304
• 摩尔折射率: 108.6025 cm^3
• 极化性: 38.264404 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 3.24
• LOG S: -4.61
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5