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

• ChemBase编号: 465558
• 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(Cc2cn(nc2)c2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C19H22FN5O/c1-13(2)18-22-19(26-23-18)17-7-4-8-24(17)11-14-10-21-25(12-14)16-6-3-5-15(20)9-16/h3,5-6,9-10,12-13,17H,4,7-8,11H2,1-2H3
• InChIKey: KXPWYOYAHSGJJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0114903
• LogD (pH = 7.4): 3.9603913
• Log P: 4.006534
• 摩尔折射率: 98.8466 cm^3
• 极化性: 37.219696 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 2.23
• LOG S: -2.69
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5