2-(dimethyl-1,2-oxazol-4-yl)-N-(1-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 366798
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(C2N(C(=O)Nc3n(ncc3)c3ccccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-18(14(2)26-22-13)16-9-6-12-23(16)19(25)21-17-10-11-20-24(17)15-7-4-3-5-8-15/h3-5,7-8,10-11,16H,6,9,12H2,1-2H3,(H,21,25)
• InChIKey: WGZUJOARFQRLTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-N-(1-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)-N-(2-phenylpyrazol-3-yl)pyrrolidine-1-carboxamide
• Synonyms: 2-(3,5-dimethylisoxazol-4-yl)-N-(1-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.899915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3853176
• LogD (pH = 7.4): 2.3853846
• Log P: 2.385387
• Molar Refractivity: 100.0131 cm^3
• Polarizability: 37.322285 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.7
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 3