3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 823009
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cc(c3ocnc3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C19H21N5O2/c1-13-8-14(2)24(22-13)17-6-7-23(11-17)19(25)21-16-5-3-4-15(9-16)18-10-20-12-26-18/h3-5,8-10,12,17H,6-7,11H2,1-2H3,(H,21,25)
• InChIKey: YGIYTVOKCAMVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.155006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3398204
• LogD (pH = 7.4): 1.3425592
• Log P: 1.342595
• Molar Refractivity: 110.4144 cm^3
• Polarizability: 37.99737 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: 1.54
• LOG S: -3.08
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 3