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

• ChemBase编号: 560179
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1c(onc1C(C)C)C1N(Cc2n[nH]c(c2)C(C)(C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H27N5O/c1-11(2)15-18-16(23-21-15)13-7-6-8-22(13)10-12-9-14(20-19-12)17(3,4)5/h9,11,13H,6-8,10H2,1-5H3,(H,19,20)
• InChIKey: KJXYLYKLBMTVJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.450136
• LogD (pH = 7.4): 3.7896829
• Log P: 3.796299
• 摩尔折射率: 91.9771 cm^3
• 极化性: 34.57573 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: 2.07
• LOG S: -2.27
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5