1-(2-chloro-3-methoxyphenyl)-2-cyclopropyl-1H-imidazole

• ChemBase ID: 561823
• Molecular Formular: C13H13ClN2O
• Molecular Mass: 248.70812
• Monoisotopic Mass: 248.07164073
• SMILES: n1(c(ncc1)C1CC1)c1c(c(OC)ccc1)Cl
• Canonical SMILES: COc1cccc(c1Cl)n1ccnc1C1CC1
• InChI: InChI=1S/C13H13ClN2O/c1-17-11-4-2-3-10(12(11)14)16-8-7-15-13(16)9-5-6-9/h2-4,7-9H,5-6H2,1H3
• InChIKey: FOMVYOPJHOPZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-3-methoxyphenyl)-2-cyclopropyl-1H-imidazole
• IUPAC Traditional name: 1-(2-chloro-3-methoxyphenyl)-2-cyclopropylimidazole
• Synonyms: 1-(2-chloro-3-methoxyphenyl)-2-cyclopropyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2285433
• LogD (pH = 7.4): 3.014277
• Log P: 3.0856447
• Molar Refractivity: 77.1143 cm^3
• Polarizability: 26.54277 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.67
• LOG S: -3.29
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3