1-(3-methoxybenzoyl)-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperazine

• ChemBase ID: 533851
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: c1(C(=O)N2CCN(C(=O)c3cc(OC)ccc3)CC2)oc(cc1)Cn1nccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C21H22N4O4/c1-28-17-5-2-4-16(14-17)20(26)23-10-12-24(13-11-23)21(27)19-7-6-18(29-19)15-25-9-3-8-22-25/h2-9,14H,10-13,15H2,1H3
• InChIKey: RIPSUMDIFGQIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxybenzoyl)-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperazine
• IUPAC Traditional name: 1-(3-methoxybenzoyl)-4-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperazine
• Synonyms: 1-(3-methoxybenzoyl)-4-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]piperazine

CALCULATED PROPERTIES

JChem

• Polarizability: 39.835033 Å^3
• Polar Surface Area: 80.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.174218
• LogD (pH = 7.4): 1.1743348
• Log P: 1.1743363
• Molar Refractivity: 118.1692 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 80.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 0.54
• LOG S: -2.54