1-{5H,6H-imidazo[2,1-b][1,3]thiazole-3-carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 761058
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)n2c(=NCC2)sc1
• Canonical SMILES: O=C(c1csc2=NCCn12)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C16H21N5OS/c22-15(14-12-23-16-17-7-11-21(14)16)20-9-2-1-4-13(20)5-10-19-8-3-6-18-19/h3,6,8,12-13H,1-2,4-5,7,9-11H2
• InChIKey: OPWSAWMSCPKCQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H-imidazo[2,1-b][1,3]thiazole-3-carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{5H,6H-imidazo[2,1-b][1,3]thiazole-3-carbonyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 3-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8506592
• LogD (pH = 7.4): 0.85758567
• Log P: 0.85767466
• Molar Refractivity: 103.8019 cm^3
• Polarizability: 34.82763 Å^3
• Polar Surface Area: 53.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.24
• LOG S: -3.13
• Polar Surface Area: 53.73 Å^2
• Rotatable Bonds: 4