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

• ChemBase ID: 527131
• Molecular Formular: C21H22N6OS
• Molecular Mass: 406.50398
• Monoisotopic Mass: 406.15758035
• SMILES: c1(nc2n(c1CNCc1n[nH]c(c1)c1ccccc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1n[nH]c(c1)c1ccccc1)ccs2)N1CCCC1
• InChI: InChI=1S/C21H22N6OS/c28-20(26-8-4-5-9-26)19-18(27-10-11-29-21(27)23-19)14-22-13-16-12-17(25-24-16)15-6-2-1-3-7-15/h1-3,6-7,10-12,22H,4-5,8-9,13-14H2,(H,24,25)
• InChIKey: UOQUOLBCFRAFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.521948
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83374006
• LogD (pH = 7.4): 1.9627254
• Log P: 2.0385964
• Molar Refractivity: 125.4702 cm^3
• Polarizability: 43.993465 Å^3
• Polar Surface Area: 78.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -5.24
• Polar Surface Area: 78.32 Å^2
• Rotatable Bonds: 6