N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 583507
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H19FN4O2/c1-11-15(12(2)25-23-11)7-4-8-20-18(24)16-10-21-22-17(16)13-5-3-6-14(19)9-13/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: RACMJSJGKASMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.695998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.680599
• LogD (pH = 7.4): 2.6785278
• Log P: 2.6807036
• Molar Refractivity: 93.8529 cm^3
• Polarizability: 35.225014 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -3.75
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6