5-cyclopropyl-N-(3-ethoxypropyl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 429089
• Molecular Formular: C23H24F3N5O2
• Molecular Mass: 459.4641696
• Monoisotopic Mass: 459.18820969
• SMILES: n1(c(c(cn1)C(=O)NCCCOCC)C1CC1)c1nc(c2c(C(F)(F)F)cccc2)ccn1
• Canonical SMILES: CCOCCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H24F3N5O2/c1-2-33-13-5-11-27-21(32)17-14-29-31(20(17)15-8-9-15)22-28-12-10-19(30-22)16-6-3-4-7-18(16)23(24,25)26/h3-4,6-7,10,12,14-15H,2,5,8-9,11,13H2,1H3,(H,27,32)
• InChIKey: AUBBWIUPKDSZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-(3-ethoxypropyl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-(3-ethoxypropyl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-(3-ethoxypropyl)-1-{4-[2-(trifluoromethyl)phenyl]-2-pyrimidinyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7926965
• LogD (pH = 7.4): 3.792703
• Log P: 3.7927034
• Molar Refractivity: 118.7436 cm^3
• Polarizability: 44.390076 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.53
• LOG S: -7.02
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7