3-(5-methylfuran-2-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 691817
• Molecular Formular: C17H15N5O4
• Molecular Mass: 353.3321
• Monoisotopic Mass: 353.11240399
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C17H15N5O4/c1-11-2-3-16(26-11)14-4-15(21-20-14)17(23)22(5-12-7-24-9-18-12)6-13-8-25-10-19-13/h2-4,7-10H,5-6H2,1H3,(H,20,21)
• InChIKey: YIUYIWFMRWGGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-furyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.653556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28367907
• LogD (pH = 7.4): 0.26099995
• Log P: 0.2839798
• Molar Refractivity: 90.3991 cm^3
• Polarizability: 34.474945 Å^3
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.68
• LOG S: -2.51
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 6