3-fluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 412984
• Molecular Formular: C17H16FN3OS
• Molecular Mass: 329.3918432
• Monoisotopic Mass: 329.09981137
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H16FN3OS/c18-16-15(20-14-7-3-4-8-21(14)16)17(22)19-9-11-10-23-13-6-2-1-5-12(11)13/h3-4,7-8,10H,1-2,5-6,9H2,(H,19,22)
• InChIKey: HZKOUHSGBZETRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: 3-fluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 3-fluoro-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.504082
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.340717
• LogD (pH = 7.4): 3.3407598
• Log P: 3.340791
• Molar Refractivity: 88.8491 cm^3
• Polarizability: 32.40293 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.73
• LOG S: -4.79
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 3