{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine

• ChemBase编号: 733609
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: n1c(onc1CNCc1c(n[nH]c1)c1ccc(cc1)F)C1OCCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H18FN5O2/c18-13-5-3-11(4-6-13)16-12(9-20-22-16)8-19-10-15-21-17(25-23-15)14-2-1-7-24-14/h3-6,9,14,19H,1-2,7-8,10H2,(H,20,22)
• InChIKey: CTPPCOQLTGYQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.503483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.670863
• LogD (pH = 7.4): 2.5065284
• Log P: 2.5402818
• 摩尔折射率: 90.8938 cm^3
• 极化性: 34.996403 Å^3
• 极化表面积: 88.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.05
• 极化表面积: 88.86 Å^2
• 可自由旋转的化学键: 6