5-{2-[5-(5-ethylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 671702
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: c1(c2oc(cc2)CC)c(ncn1CCc1sc(nn1)N)c1ccccc1
• Canonical SMILES: CCc1ccc(o1)c1n(cnc1c1ccccc1)CCc1nnc(s1)N
• InChI: InChI=1S/C19H19N5OS/c1-2-14-8-9-15(25-14)18-17(13-6-4-3-5-7-13)21-12-24(18)11-10-16-22-23-19(20)26-16/h3-9,12H,2,10-11H2,1H3,(H2,20,23)
• InChIKey: ATHVQZHYPSIZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[5-(5-ethylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{2-[5-(5-ethylfuran-2-yl)-4-phenylimidazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{2-[5-(5-ethyl-2-furyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.979619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.072735
• LogD (pH = 7.4): 3.1253836
• Log P: 3.1261067
• Molar Refractivity: 103.8959 cm^3
• Polarizability: 40.67551 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -4.72
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 6