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

• ChemBase编号: 514569
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2n[nH]cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1n[nH]cc1
• InChI: InChI=1S/C16H15N5O2/c22-16(12-8-9-17-19-12)21-10-4-7-13(21)15-18-14(20-23-15)11-5-2-1-3-6-11/h1-3,5-6,8-9,13H,4,7,10H2,(H,17,19)
• InChIKey: XLZKDIHFIHYXST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.262301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5340781
• LogD (pH = 7.4): 2.5334966
• Log P: 2.5340874
• 摩尔折射率: 95.4983 cm^3
• 极化性: 31.62047 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.8
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3