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

• ChemBase ID: 698254
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)oc(cc1)Cn1nccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C20H21FN4O2/c21-17-4-1-3-16(13-17)14-23-9-11-24(12-10-23)20(26)19-6-5-18(27-19)15-25-8-2-7-22-25/h1-8,13H,9-12,14-15H2
• InChIKey: DMLDZSWIPSUXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5601796
• LogD (pH = 7.4): 2.1040468
• Log P: 2.1181138
• Molar Refractivity: 111.5933 cm^3
• Polarizability: 37.484276 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -3.14
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 5