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

• ChemBase编号: 622175
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(onc1C(C)C)C1N(Cc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H23N5O/c1-14(2)18-21-19(25-22-18)17-8-4-10-23(17)13-15-6-3-7-16(12-15)24-11-5-9-20-24/h3,5-7,9,11-12,14,17H,4,8,10,13H2,1-2H3
• InChIKey: FYFIQHPLSNFXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-(1-{[3-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[3-(1H-pyrazol-1-yl)benzyl]-2-pyrrolidinyl}-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): 2.1827838
• LogD (pH = 7.4): 3.6577117
• Log P: 3.8595636
• 摩尔折射率: 98.6302 cm^3
• 极化性: 37.551285 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: 2.18
• LOG S: -2.51
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5