4-[(1S,2R)-2-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]-1-hydroxypropyl]phenol

• ChemBase ID: 441268
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(c2n([C@@H]([C@H](c3ccc(cc3)O)O)C)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1[C@@H]([C@H](c1ccc(cc1)O)O)C
• InChI: InChI=1S/C19H24N4O2/c1-3-4-5-17-21-12-16(22-17)19-20-10-11-23(19)13(2)18(25)14-6-8-15(24)9-7-14/h6-13,18,24-25H,3-5H2,1-2H3,(H,21,22)/t13-,18-/m1/s1
• InChIKey: ZMVGSDVWVXTIRP-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R)-2-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]-1-hydroxypropyl]phenol
• IUPAC Traditional name: 4-[(1S,2R)-2-[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]-1-hydroxypropyl]phenol
• Synonyms: 4-[(1S*,2R*)-2-(2'-butyl-1H,1'H-2,4'-biimidazol-1-yl)-1-hydroxypropyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4709
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.947372
• LogD (pH = 7.4): 3.2801864
• Log P: 3.2904882
• Molar Refractivity: 106.8383 cm^3
• Polarizability: 37.77611 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.4
• LOG S: -3.15
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 7