1-(4-chloro-1H-pyrazole-3-carbonyl)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 416555
• Molecular Formular: C18H17ClFN5O
• Molecular Mass: 373.8118832
• Monoisotopic Mass: 373.11056609
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)c(c[nH]n1)Cl
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C18H17ClFN5O/c19-15-9-22-24-17(15)18(26)25-7-1-2-12(10-25)16-14(8-21-23-16)11-3-5-13(20)6-4-11/h3-6,8-9,12H,1-2,7,10H2,(H,21,23)(H,22,24)
• InChIKey: XYISWNQTHUWQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1H-pyrazole-3-carbonyl)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(4-chloro-1H-pyrazole-3-carbonyl)-3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.116972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8141448
• LogD (pH = 7.4): 2.8133948
• Log P: 2.8142219
• Molar Refractivity: 98.7313 cm^3
• Polarizability: 37.407715 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -3.92
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3