2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 701758
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(C2N(C(=O)Nc3n(ncc3)Cc3occc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Nc1ccnn1Cc1ccco1
• InChI: InChI=1S/C18H21N5O3/c1-12-17(13(2)26-21-12)15-6-3-9-22(15)18(24)20-16-7-8-19-23(16)11-14-5-4-10-25-14/h4-5,7-8,10,15H,3,6,9,11H2,1-2H3,(H,20,24)
• InChIKey: PGUQFNJHWHENLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
• Synonyms: 2-(3,5-dimethylisoxazol-4-yl)-N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1607685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5120499
• LogD (pH = 7.4): 1.5121462
• Log P: 1.5121481
• Molar Refractivity: 107.5583 cm^3
• Polarizability: 35.348686 Å^3
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.72
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 4