2-(3-methyl-1,2-oxazol-5-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}pyrrolidine-1-carboxamide

• ChemBase ID: 864663
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1NC(=O)N1CCCC1c1onc(c1)C)C
• InChI: InChI=1S/C21H25N5O2/c1-14-6-4-7-17(10-14)13-26-20(12-15(2)23-26)22-21(27)25-9-5-8-18(25)19-11-16(3)24-28-19/h4,6-7,10-12,18H,5,8-9,13H2,1-3H3,(H,22,27)
• InChIKey: ZBTLQFATGHTUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1,2-oxazol-5-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(3-methyl-1,2-oxazol-5-yl)-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}pyrrolidine-1-carboxamide
• Synonyms: 2-(3-methylisoxazol-5-yl)-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1565075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8166425
• LogD (pH = 7.4): 2.817126
• Log P: 2.817133
• Molar Refractivity: 119.5279 cm^3
• Polarizability: 40.177822 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -4.01
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4