3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine

• ChemBase ID: 487467
• Molecular Formular: C22H22ClN5S
• Molecular Mass: 423.96158
• Monoisotopic Mass: 423.12844441
• SMILES: n1(c2nccs2)c(CN2CC(c3c(c4ccc(cc4)Cl)cn[nH]3)CCC2)ccc1
• Canonical SMILES: Clc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C22H22ClN5S/c23-18-7-5-16(6-8-18)20-13-25-26-21(20)17-3-1-10-27(14-17)15-19-4-2-11-28(19)22-24-9-12-29-22/h2,4-9,11-13,17H,1,3,10,14-15H2,(H,25,26)
• InChIKey: GBWVZNROGHUIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine
• IUPAC Traditional name: 3-[4-(4-chlorophenyl)-2H-pyrazol-3-yl]-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine
• Synonyms: 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7552252
• LogD (pH = 7.4): 3.4270298
• Log P: 4.8494525
• Molar Refractivity: 129.182 cm^3
• Polarizability: 46.390858 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.72
• LOG S: -5.97
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5