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

• ChemBase ID: 584955
• Molecular Formular: C18H23N5S
• Molecular Mass: 341.47372
• Monoisotopic Mass: 341.16741676
• SMILES: n1(c2nccs2)c(CN2CC(c3c(cn[nH]3)CC)CCC2)ccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C18H23N5S/c1-2-14-11-20-21-17(14)15-5-3-8-22(12-15)13-16-6-4-9-23(16)18-19-7-10-24-18/h4,6-7,9-11,15H,2-3,5,8,12-13H2,1H3,(H,20,21)
• InChIKey: RMRUQHBLWZNKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.424804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62391996
• LogD (pH = 7.4): 2.3617544
• Log P: 3.5561724
• Molar Refractivity: 108.8832 cm^3
• Polarizability: 37.186287 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: 3.35
• LOG S: -3.97
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4