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

• ChemBase编号: 522868
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H21N5O2/c1-12(2)14-11-15(22-21-14)19(25)24-10-6-9-16(24)18-20-17(23-26-18)13-7-4-3-5-8-13/h3-5,7-8,11-12,16H,6,9-10H2,1-2H3,(H,21,22)
• InChIKey: JQKBKBVUYGOSKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7102995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4088361
• LogD (pH = 7.4): 3.4068992
• Log P: 3.408961
• 摩尔折射率: 109.5407 cm^3
• 极化性: 37.048206 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: 1.74
• LOG S: -3.25
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4