2-(3-methyl-1,2-oxazol-5-yl)-N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 838747
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)NC(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)Nc1cc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C21H25N5O2/c1-14(2)17-13-20(26(23-17)16-8-5-4-6-9-16)22-21(27)25-11-7-10-18(25)19-12-15(3)24-28-19/h4-6,8-9,12-14,18H,7,10-11H2,1-3H3,(H,22,27)
• InChIKey: TZCHODLGVBBWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(5-isopropyl-2-phenylpyrazol-3-yl)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(3-isopropyl-1-phenyl-1H-pyrazol-5-yl)-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.480574
• LogD (pH = 7.4): 3.4807158
• Log P: 3.4807189
• Molar Refractivity: 108.5338 cm^3
• Polarizability: 40.99845 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: 3.14
• LOG S: -4.65
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4