5-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 510304
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1c(onc1C(C)C)C1N(Cc2c(n[nH]c2)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C19H22FN5O/c1-12(2)18-22-19(26-24-18)16-4-3-9-25(16)11-14-10-21-23-17(14)13-5-7-15(20)8-6-13/h5-8,10,12,16H,3-4,9,11H2,1-2H3,(H,21,23)
• InChIKey: PANXCRMEVMCDCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8551476
• LogD (pH = 7.4): 4.218571
• Log P: 4.3634386
• 摩尔折射率: 98.9365 cm^3
• 极化性: 37.882984 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.34
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5