5-(2-fluorophenoxymethyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 560632
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: n1c(onc1CNC(=O)c1n[nH]c(c1)COc1c(F)cccc1)C(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H18FN5O3/c1-10(2)17-20-15(23-26-17)8-19-16(24)13-7-11(21-22-13)9-25-14-6-4-3-5-12(14)18/h3-7,10H,8-9H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: HDWROQJLFYDOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.105201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6432562
• LogD (pH = 7.4): 2.6351242
• Log P: 2.6433623
• 摩尔折射率: 92.8997 cm^3
• 极化性: 33.89235 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.31
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7