1-[3-(1H-imidazol-1-yl)propyl]-2-(2-methoxy-3,5-dimethylphenyl)-1H-imidazole

• ChemBase ID: 338313
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(c2n(ccn2)CCCn2cncc2)c(c(cc(c1)C)C)OC
• Canonical SMILES: COc1c(C)cc(cc1c1nccn1CCCn1ccnc1)C
• InChI: InChI=1S/C18H22N4O/c1-14-11-15(2)17(23-3)16(12-14)18-20-6-10-22(18)8-4-7-21-9-5-19-13-21/h5-6,9-13H,4,7-8H2,1-3H3
• InChIKey: JOFYDHSPKNLUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-1-yl)propyl]-2-(2-methoxy-3,5-dimethylphenyl)-1H-imidazole
• IUPAC Traditional name: 1-[3-(imidazol-1-yl)propyl]-2-(2-methoxy-3,5-dimethylphenyl)imidazole
• Synonyms: 1-[3-(1H-imidazol-1-yl)propyl]-2-(2-methoxy-3,5-dimethylphenyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9674245
• LogD (pH = 7.4): 2.8594084
• Log P: 2.9392803
• Molar Refractivity: 102.3626 cm^3
• Polarizability: 35.233585 Å^3
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.25
• LOG S: -3.38
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 6