2-chloro-4-[1-(isoquinolin-5-yl)-1H-imidazol-2-yl]phenol

• ChemBase ID: 499589
• Molecular Formular: C18H12ClN3O
• Molecular Mass: 321.76038
• Monoisotopic Mass: 321.0668897
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)Cl)c1c2c(cncc2)ccc1
• Canonical SMILES: Clc1cc(ccc1O)c1nccn1c1cccc2c1ccnc2
• InChI: InChI=1S/C18H12ClN3O/c19-15-10-12(4-5-17(15)23)18-21-8-9-22(18)16-3-1-2-13-11-20-7-6-14(13)16/h1-11,23H
• InChIKey: OFNRYPMGJAUUFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[1-(isoquinolin-5-yl)-1H-imidazol-2-yl]phenol
• IUPAC Traditional name: 2-chloro-4-[1-(isoquinolin-5-yl)imidazol-2-yl]phenol
• Synonyms: 2-chloro-4-(1-isoquinolin-5-yl-1H-imidazol-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.624735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.36394
• LogD (pH = 7.4): 3.6014276
• Log P: 3.6960728
• Molar Refractivity: 110.187 cm^3
• Polarizability: 36.813805 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.55
• LOG S: -4.85
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2