2-[4-(1H-imidazol-1-yl)phenyl]-1-[2-(propan-2-ylsulfanyl)ethyl]-1H-imidazole

• ChemBase ID: 690480
• Molecular Formular: C17H20N4S
• Molecular Mass: 312.4325
• Monoisotopic Mass: 312.14086766
• SMILES: c1(n(ccn1)CCSC(C)C)c1ccc(n2cncc2)cc1
• Canonical SMILES: CC(SCCn1ccnc1c1ccc(cc1)n1cncc1)C
• InChI: InChI=1S/C17H20N4S/c1-14(2)22-12-11-20-10-8-19-17(20)15-3-5-16(6-4-15)21-9-7-18-13-21/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: KOKVOCUOHNUSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-imidazol-1-yl)phenyl]-1-[2-(propan-2-ylsulfanyl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-[4-(imidazol-1-yl)phenyl]-1-[2-(isopropylsulfanyl)ethyl]imidazole
• Synonyms: 2-[4-(1H-imidazol-1-yl)phenyl]-1-[2-(isopropylthio)ethyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0873668
• LogD (pH = 7.4): 3.1638253
• Log P: 3.2245827
• Molar Refractivity: 113.3512 cm^3
• Polarizability: 36.716446 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.0
• LOG S: -4.04
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 6