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

• ChemBase ID: 499567
• Molecular Formular: C22H24N6OS
• Molecular Mass: 420.53056
• Monoisotopic Mass: 420.17323042
• SMILES: c1(nc2n(c1CNC(Cn1nccc1)c1ccccc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC(c1ccccc1)Cn1cccn1)ccs2)N1CCCC1
• InChI: InChI=1S/C22H24N6OS/c29-21(26-10-4-5-11-26)20-19(28-13-14-30-22(28)25-20)15-23-18(16-27-12-6-9-24-27)17-7-2-1-3-8-17/h1-3,6-9,12-14,18,23H,4-5,10-11,15-16H2
• InChIKey: CRAKPNKPEPFWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5293111
• LogD (pH = 7.4): 2.0951202
• Log P: 2.375062
• Molar Refractivity: 139.9539 cm^3
• Polarizability: 44.421757 Å^3
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -4.06
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 7