4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}benzamide

• ChemBase ID: 560851
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2nc3n(c2)CCS3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H19N5OS/c1-12-9-13(2)23(21-12)16-5-3-14(4-6-16)17(24)19-10-15-11-22-7-8-25-18(22)20-15/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,24)
• InChIKey: DLHASOIFDOJECK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}benzamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.212107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.213367
• LogD (pH = 7.4): 2.2561464
• Log P: 2.25672
• Molar Refractivity: 100.5443 cm^3
• Polarizability: 37.94832 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.35
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4