1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(1,3-thiazol-2-yl)piperazine

• ChemBase ID: 584384
• Molecular Formular: C17H16FN5OS
• Molecular Mass: 357.4052432
• Monoisotopic Mass: 357.10595938
• SMILES: c1(C(=O)N2CCN(c3nccs3)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C17H16FN5OS/c18-13-3-1-2-12(10-13)15-14(11-20-21-15)16(24)22-5-7-23(8-6-22)17-19-4-9-25-17/h1-4,9-11H,5-8H2,(H,20,21)
• InChIKey: IYNVMNOBSXTVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(1,3-thiazol-2-yl)piperazine
• IUPAC Traditional name: 1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(1,3-thiazol-2-yl)piperazine
• Synonyms: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-4-(1,3-thiazol-2-yl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 0.46
• LOG S: -2.2

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.543186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.830714
• LogD (pH = 7.4): 2.8321502
• Log P: 2.8324823
• Molar Refractivity: 94.8281 cm^3
• Polarizability: 35.758522 Å^3
• Polar Surface Area: 65.12 Å^2