5-cyclopropyl-N-[2-(morpholin-4-yl)ethyl]-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 421388
• Molecular Formular: C24H25F3N6O2
• Molecular Mass: 486.4895096
• Monoisotopic Mass: 486.19910873
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCOCC1)C1CC1)c1nc(c2c(C(F)(F)F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F)NCCN1CCOCC1
• InChI: InChI=1S/C24H25F3N6O2/c25-24(26,27)19-4-2-1-3-17(19)20-7-8-29-23(31-20)33-21(16-5-6-16)18(15-30-33)22(34)28-9-10-32-11-13-35-14-12-32/h1-4,7-8,15-16H,5-6,9-14H2,(H,28,34)
• InChIKey: HZCHLGQNRRAMMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[2-(morpholin-4-yl)ethyl]-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[2-(morpholin-4-yl)ethyl]-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-[2-(4-morpholinyl)ethyl]-1-{4-[2-(trifluoromethyl)phenyl]-2-pyrimidinyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.474264
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6842637
• LogD (pH = 7.4): 3.2098112
• Log P: 3.2230551
• Molar Refractivity: 125.1797 cm^3
• Polarizability: 47.035454 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: 3.03
• LOG S: -5.06