2-(2-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}ethyl)pyridine

• ChemBase ID: 648117
• Molecular Formular: C17H15N5S
• Molecular Mass: 321.3995
• Monoisotopic Mass: 321.10481651
• SMILES: c1(c2n(ccn2)CCc2ncccc2)sc(c2n[nH]cc2)cc1
• Canonical SMILES: c1ccc(nc1)CCn1ccnc1c1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C17H15N5S/c1-2-8-18-13(3-1)7-11-22-12-10-19-17(22)16-5-4-15(23-16)14-6-9-20-21-14/h1-6,8-10,12H,7,11H2,(H,20,21)
• InChIKey: CVIRUPULSIVAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}ethyl)pyridine
• IUPAC Traditional name: 2-(2-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]imidazol-1-yl}ethyl)pyridine
• Synonyms: 2-(2-{2-[5-(1H-pyrazol-3-yl)-2-thienyl]-1H-imidazol-1-yl}ethyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5495403
• LogD (pH = 7.4): 3.0308676
• Log P: 3.039621
• Molar Refractivity: 100.7696 cm^3
• Polarizability: 36.08326 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -1.92
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5