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

• ChemBase ID: 697302
• Molecular Formular: C18H17N5S2
• Molecular Mass: 367.49108
• Monoisotopic Mass: 367.09253757
• SMILES: n1c(c(n(c1)CCCc1sc(nn1)N)c1cscc1)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)CCCn1cnc(c1c1cscc1)c1ccccc1
• InChI: InChI=1S/C18H17N5S2/c19-18-22-21-15(25-18)7-4-9-23-12-20-16(13-5-2-1-3-6-13)17(23)14-8-10-24-11-14/h1-3,5-6,8,10-12H,4,7,9H2,(H2,19,22)
• InChIKey: DMNIPLFDYOQXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]propyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{3-[4-phenyl-5-(thiophen-3-yl)imidazol-1-yl]propyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{3-[4-phenyl-5-(3-thienyl)-1H-imidazol-1-yl]propyl}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2091196
• LogD (pH = 7.4): 3.4094226
• Log P: 3.4128797
• Molar Refractivity: 103.6921 cm^3
• Polarizability: 40.68926 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.43
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 6