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

• ChemBase编号: 378445
• 分子式: C16H16FN5O2
• 平均质量: 329.3289432
• 单一同位素质量: 329.128803
• SMILES: c1(c2nc(no2)CN2CCOCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C16H16FN5O2/c17-12-3-1-2-11(8-12)15-13(9-18-20-15)16-19-14(21-24-16)10-22-4-6-23-7-5-22/h1-3,8-9H,4-7,10H2,(H,18,20)
• InChIKey: MJBRNIGQXOLLOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5925045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3714514
• LogD (pH = 7.4): 2.4490473
• Log P: 2.4529293
• 摩尔折射率: 97.5716 cm^3
• 极化性: 33.856026 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.33
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 4