1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 402926
• Molecular Formular: C14H15N5OS
• Molecular Mass: 301.3668
• Monoisotopic Mass: 301.09973113
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H15N5OS/c1-9-5-10(2)19(16-9)11-6-18(7-11)13(20)12-8-17-3-4-21-14(17)15-12/h3-5,8,11H,6-7H2,1-2H3
• InChIKey: QQDKTDPFCLFSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}azetidin-3-yl)-3,5-dimethylpyrazole
• Synonyms: 6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.92312115
• LogD (pH = 7.4): 0.9258136
• Log P: 0.92584807
• Molar Refractivity: 102.447 cm^3
• Polarizability: 29.605732 Å^3
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.13
• LOG S: -2.36
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 2