3-(3-fluorophenyl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 859141
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H18FN5O3/c19-12-4-1-3-11(9-12)16-13(10-21-23-16)17(25)20-7-6-15-22-18(27-24-15)14-5-2-8-26-14/h1,3-4,9-10,14H,2,5-8H2,(H,20,25)(H,21,23)
• InChIKey: BQKCPPYAYHDWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.38

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.693829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.220246
• LogD (pH = 7.4): 2.2181125
• Log P: 2.2202966
• 摩尔折射率: 96.3203 cm^3
• 极化性: 36.375145 Å^3
• 极化表面积: 105.93 Å^2