3-ethyl-5-[(2S)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase ID: 377268
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)CC)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCC[C@H]1c1onc(n1)CC
• InChI: InChI=1S/C16H23N5O2/c1-4-8-20-10-12(11(3)18-20)16(22)21-9-6-7-13(21)15-17-14(5-2)19-23-15/h10,13H,4-9H2,1-3H3/t13-/m0/s1
• InChIKey: RZGJUUFETLUAIE-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-[(2S)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-ethyl-5-[(2S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• Synonyms: 3-ethyl-5-{(2S)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.031779
• LogD (pH = 7.4): 2.031911
• Log P: 2.0319126
• Molar Refractivity: 98.7906 cm^3
• Polarizability: 32.184517 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.42
• LOG S: -1.87
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5