2-(dimethyl-1,2-oxazol-4-yl)-N-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 584731
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(NC(=O)N2C(c3c(onc3C)C)CCC2)cc(nn1C)c1cnccc1
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Nc1cc(nn1C)c1cccnc1
• InChI: InChI=1S/C19H22N6O2/c1-12-18(13(2)27-23-12)16-7-5-9-25(16)19(26)21-17-10-15(22-24(17)3)14-6-4-8-20-11-14/h4,6,8,10-11,16H,5,7,9H2,1-3H3,(H,21,26)
• InChIKey: FDSHVPIMFDFYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.139858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5245405
• LogD (pH = 7.4): 1.5425947
• Log P: 1.5428317
• Molar Refractivity: 113.1621 cm^3
• Polarizability: 38.870613 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.93
• LOG S: -2.67
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 3