3-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase ID: 741831
• Molecular Formular: C13H13N3OS
• Molecular Mass: 259.32682
• Monoisotopic Mass: 259.07793305
• SMILES: c12C(c3scc(c3)C#CCO)NCCc2[nH]cn1
• Canonical SMILES: OCC#Cc1csc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H13N3OS/c17-5-1-2-9-6-11(18-7-9)13-12-10(3-4-14-13)15-8-16-12/h6-8,13-14,17H,3-5H2,(H,15,16)
• InChIKey: SKLZIFBIYMHVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)prop-2-yn-1-ol
• Synonyms: 3-[5-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-3-thienyl]prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.904707
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.60296667
• LogD (pH = 7.4): 0.612088
• Log P: 0.7815897
• Molar Refractivity: 68.7317 cm^3
• Polarizability: 26.675997 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.56
• LOG S: 0.39
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3