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

• ChemBase ID: 514569
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-[1-(1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-phenyl-5-[1-(1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• Synonyms: 3-phenyl-5-[1-(1H-pyrazol-3-ylcarbonyl)-2-pyrrolidinyl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.262301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5340781
• LogD (pH = 7.4): 2.5334966
• Log P: 2.5340874
• Molar Refractivity: 95.4983 cm^3
• Polarizability: 31.62047 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -1.8
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3