5-(3-acetylphenoxymethyl)-N-(furan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 521596
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)NCc1ccco1
• InChI: InChI=1S/C18H17N3O4/c1-12(22)13-4-2-5-15(8-13)25-11-14-9-17(21-20-14)18(23)19-10-16-6-3-7-24-16/h2-9H,10-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: VEBVVJYHXWYKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-acetylphenoxymethyl)-N-(furan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-acetylphenoxymethyl)-N-(furan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-acetylphenoxy)methyl]-N-(2-furylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1065235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5666606
• LogD (pH = 7.4): 1.5585221
• Log P: 1.5667667
• Molar Refractivity: 91.7081 cm^3
• Polarizability: 34.16532 Å^3
• Polar Surface Area: 97.22 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: 2.4
• LOG S: -4.69
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 7