3-(propan-2-yl)-5-{1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

• ChemBase编号: 610276
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C17H19N5O2S/c1-10(2)15-18-16(24-21-15)14-4-3-6-22(14)17(23)13-8-12(19-20-13)11-5-7-25-9-11/h5,7-10,14H,3-4,6H2,1-2H3,(H,19,20)
• InChIKey: IRZRSMGFXNOSPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.229143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1463706
• LogD (pH = 7.4): 3.1402535
• Log P: 3.146462
• 摩尔折射率: 96.0325 cm^3
• 极化性: 36.40606 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.11
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4