1-(3-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}propyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 433412
• Molecular Formular: C21H23N5S
• Molecular Mass: 377.50582
• Monoisotopic Mass: 377.16741676
• SMILES: n1nc2c(n1CCCn1c(c(nc1)c1ccccc1)CCSC)cccc2
• Canonical SMILES: CSCCc1n(CCCn2nnc3c2cccc3)cnc1c1ccccc1
• InChI: InChI=1S/C21H23N5S/c1-27-15-12-20-21(17-8-3-2-4-9-17)22-16-25(20)13-7-14-26-19-11-6-5-10-18(19)23-24-26/h2-6,8-11,16H,7,12-15H2,1H3
• InChIKey: GQYHCNZLOXZTLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}propyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(3-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}propyl)-1,2,3-benzotriazole
• Synonyms: 1-(3-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}propyl)-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6903603
• LogD (pH = 7.4): 4.255034
• Log P: 4.2759104
• Molar Refractivity: 123.0826 cm^3
• Polarizability: 45.074165 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.57
• LOG S: -5.0
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 8