N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 464422
• Molecular Formular: C16H14N6OS
• Molecular Mass: 338.38696
• Monoisotopic Mass: 338.0949801
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1c(n[nH]c1)c1ccccc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C16H14N6OS/c1-10-21-22-9-12(19-16(22)24-10)7-17-15(23)13-8-18-20-14(13)11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,17,23)(H,18,20)
• InChIKey: OSGFDPABPRYYSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-phenyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -3.82
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.121543
• LogD (pH = 7.4): 2.1219475
• Log P: 2.123283
• Molar Refractivity: 112.5669 cm^3
• Polarizability: 34.895336 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.915362
• H Acceptors: 4