N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 676941
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H22N4O3/c1-12-16(13(2)26-23-12)5-4-10-20-19(24)18-11-17(21-22-18)14-6-8-15(25-3)9-7-14/h6-9,11H,4-5,10H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: JQALDKGGYMDIDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3002086
• LogD (pH = 7.4): 2.2966607
• Log P: 2.3003316
• Molar Refractivity: 99.9772 cm^3
• Polarizability: 38.0661 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -3.12
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7