2-chloro-4-{1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1H-imidazol-2-yl}phenol

• ChemBase ID: 777243
• Molecular Formular: C19H27ClN4O
• Molecular Mass: 362.89688
• Monoisotopic Mass: 362.18733918
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)Cl)CC(N1CCN(CC1)CC)(C)C
• Canonical SMILES: CCN1CCN(CC1)C(Cn1ccnc1c1ccc(c(c1)Cl)O)(C)C
• InChI: InChI=1S/C19H27ClN4O/c1-4-22-9-11-24(12-10-22)19(2,3)14-23-8-7-21-18(23)15-5-6-17(25)16(20)13-15/h5-8,13,25H,4,9-12,14H2,1-3H3
• InChIKey: TWPSUKHBWWKEGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-{1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1H-imidazol-2-yl}phenol
• IUPAC Traditional name: 2-chloro-4-{1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]imidazol-2-yl}phenol
• Synonyms: 2-chloro-4-{1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1H-imidazol-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6128335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07166489
• LogD (pH = 7.4): 1.8544928
• Log P: 2.103763
• Molar Refractivity: 113.6716 cm^3
• Polarizability: 40.5528 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -2.48
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5