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

• ChemBase编号: 466481
• 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)c(n[nH]c1)c1sccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1cccs1)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C17H19N5O2S/c1-10(2)15-19-16(24-21-15)12-5-3-7-22(12)17(23)11-9-18-20-14(11)13-6-4-8-25-13/h4,6,8-10,12H,3,5,7H2,1-2H3,(H,18,20)
• InChIKey: LAZGMORUWBCBQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.035494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1728332
• LogD (pH = 7.4): 3.1631098
• Log P: 3.1729643
• 摩尔折射率: 95.9391 cm^3
• 极化性: 36.4146 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: 0.83
• LOG S: -2.51
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4