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

• ChemBase ID: 453784
• Molecular Formular: C21H28N6OS
• Molecular Mass: 412.55162
• Monoisotopic Mass: 412.20453055
• SMILES: c1(c(n2c(n1)scc2)CN1C(CCn2nccc2)CCCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCCC1CCn1cccn1)ccs2)N1CCCC1
• InChI: InChI=1S/C21H28N6OS/c28-20(24-9-3-4-10-24)19-18(27-14-15-29-21(27)23-19)16-25-11-2-1-6-17(25)7-13-26-12-5-8-22-26/h5,8,12,14-15,17H,1-4,6-7,9-11,13,16H2
• InChIKey: KWFUDVWGKXPWSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.38244247
• LogD (pH = 7.4): 1.3592905
• Log P: 1.9439627
• Molar Refractivity: 137.6434 cm^3
• Polarizability: 43.323746 Å^3
• Polar Surface Area: 58.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.88
• LOG S: -3.21
• Polar Surface Area: 58.67 Å^2
• Rotatable Bonds: 6