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

• ChemBase ID: 350105
• Molecular Formular: C22H23N5S
• Molecular Mass: 389.51652
• Monoisotopic Mass: 389.16741676
• SMILES: n1(c2nccs2)c(CN2CCC(c3c(cn[nH]3)c3ccccc3)CC2)ccc1
• Canonical SMILES: c1ccc(cc1)c1cn[nH]c1C1CCN(CC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C22H23N5S/c1-2-5-17(6-3-1)20-15-24-25-21(20)18-8-12-26(13-9-18)16-19-7-4-11-27(19)22-23-10-14-28-22/h1-7,10-11,14-15,18H,8-9,12-13,16H2,(H,24,25)
• InChIKey: NYHMCICHMTUMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3664008
• LogD (pH = 7.4): 3.1250372
• Log P: 4.203851
• Molar Refractivity: 124.476 cm^3
• Polarizability: 44.549576 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: 3.81
• LOG S: -5.3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5