3-[N-(propan-2-yl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido]propanamide

• ChemBase ID: 475250
• Molecular Formular: C11H15F3N4O2
• Molecular Mass: 292.2576096
• Monoisotopic Mass: 292.1147104
• SMILES: c1(C(=O)N(CCC(=O)N)C(C)C)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: CC(N(C(=O)c1[nH]nc(c1)C(F)(F)F)CCC(=O)N)C
• InChI: InChI=1S/C11H15F3N4O2/c1-6(2)18(4-3-9(15)19)10(20)7-5-8(17-16-7)11(12,13)14/h5-6H,3-4H2,1-2H3,(H2,15,19)(H,16,17)
• InChIKey: WVPNWLAJCCBSFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-(propan-2-yl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido]propanamide
• IUPAC Traditional name: 3-{N-isopropyl-1-[5-(trifluoromethyl)-2H-pyrazol-3-yl]formamido}propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-N-isopropyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.335733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43994036
• LogD (pH = 7.4): 0.39414382
• Log P: 0.44055858
• Molar Refractivity: 65.87 cm^3
• Polarizability: 23.667372 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.47
• LOG S: -2.24
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 5