3-{1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 762814
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC1c1nonc1C)CC(C)C
• InChI: InChI=1S/C17H25N5O2/c1-5-22-15(10-13(18-22)9-11(2)3)17(23)21-8-6-7-14(21)16-12(4)19-24-20-16/h10-11,14H,5-9H2,1-4H3
• InChIKey: WDXANARBPWFOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6832374
• LogD (pH = 7.4): 1.6833144
• Log P: 1.6833154
• Molar Refractivity: 103.1661 cm^3
• Polarizability: 34.021122 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: 0.58
• LOG S: -2.11
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5