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

• ChemBase编号: 689675
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2n[nH]c(c2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-12(2)17-20-18(26-23-17)16-9-6-10-24(16)19(25)15-11-14(21-22-15)13-7-4-3-5-8-13/h3-5,7-8,11-12,16H,6,9-10H2,1-2H3,(H,21,22)
• InChIKey: KOUWJEKMDWVREM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.4079664
• Log P: 3.408961
• 摩尔折射率: 98.9267 cm^3
• 极化性: 37.703793 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
• Acid pKa: 10.027142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.408947

Provided by Chembridge

• Log P: 2.8
• LOG S: -4.15
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1