N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 735472
• Molecular Formular: C13H14F3N5O
• Molecular Mass: 313.2783696
• Monoisotopic Mass: 313.11504475
• SMILES: C(c1nc(nc(c1)C)CNC(=O)CCn1nccc1)(F)(F)F
• Canonical SMILES: O=C(CCn1cccn1)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N5O/c1-9-7-10(13(14,15)16)20-11(19-9)8-17-12(22)3-6-21-5-2-4-18-21/h2,4-5,7H,3,6,8H2,1H3,(H,17,22)
• InChIKey: FRHSXBMDXSYSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(pyrazol-1-yl)propanamide
• Synonyms: N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-3-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.235455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2063293
• LogD (pH = 7.4): 1.2064121
• Log P: 1.2064719
• Molar Refractivity: 83.4451 cm^3
• Polarizability: 26.56234 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -4.02
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5