4-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}-2-methoxyphenol

• ChemBase ID: 555558
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n1c(n(nc1C)CCCn1c(ncc1)c1cc(c(cc1)O)OC)C
• Canonical SMILES: COc1cc(ccc1O)c1nccn1CCCn1nc(nc1C)C
• InChI: InChI=1S/C17H21N5O2/c1-12-19-13(2)22(20-12)9-4-8-21-10-7-18-17(21)14-5-6-15(23)16(11-14)24-3/h5-7,10-11,23H,4,8-9H2,1-3H3
• InChIKey: ZBDHFEFICWVYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}-2-methoxyphenol
• IUPAC Traditional name: 4-{1-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl}-2-methoxyphenol
• Synonyms: 4-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2848951
• LogD (pH = 7.4): 1.8909888
• Log P: 1.916411
• Molar Refractivity: 113.5522 cm^3
• Polarizability: 34.94211 Å^3
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -2.48
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 6