N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 714242
• Molecular Formular: C16H12FN5OS
• Molecular Mass: 341.3627832
• Monoisotopic Mass: 341.07465925
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)NCc1cc2c(nsn2)cc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H12FN5OS/c1-9-4-5-22-13(6-9)19-14(15(22)17)16(23)18-8-10-2-3-11-12(7-10)21-24-20-11/h2-7H,8H2,1H3,(H,18,23)
• InChIKey: CKSMKRAHXJMKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.53355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6326265
• LogD (pH = 7.4): 2.6326764
• Log P: 2.6327057
• Molar Refractivity: 89.8466 cm^3
• Polarizability: 33.494625 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -5.01
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 3