N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 734011
• 分子式: C15H13FN4O2
• 平均质量: 300.2877232
• 单一同位素质量: 300.1022539
• SMILES: n1(ncc(c1)CN(C(=O)c1oncc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1ccno1)C
• InChI: InChI=1S/C15H13FN4O2/c1-19(15(21)14-6-7-18-22-14)9-11-8-17-20(10-11)13-4-2-12(16)3-5-13/h2-8,10H,9H2,1H3
• InChIKey: SQEXDZQWZSNLNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-1,2-oxazole-5-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5087469
• LogD (pH = 7.4): 1.508778
• Log P: 1.5087783
• 摩尔折射率: 79.44 cm^3
• 极化性: 29.223953 Å^3
• 极化表面积: 64.16 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: 0
• Log P: -0.18
• LOG S: -2.55
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4