{5-[2-(2-butyl-5-chloro-1H-imidazol-4-yl)-1H-imidazol-1-yl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 647576
• Molecular Formular: C18H19ClN6O
• Molecular Mass: 370.83606
• Monoisotopic Mass: 370.13088694
• SMILES: c1(c2n(c3cc4nc([nH]c4cc3)CO)ccn2)c([nH]c(n1)CCCC)Cl
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)c1nccn1c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C18H19ClN6O/c1-2-3-4-14-23-16(17(19)24-14)18-20-7-8-25(18)11-5-6-12-13(9-11)22-15(10-26)21-12/h5-9,26H,2-4,10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: KZJJQBBQYNBKSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[2-(2-butyl-5-chloro-1H-imidazol-4-yl)-1H-imidazol-1-yl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {5-[2-(2-butyl-5-chloro-1H-imidazol-4-yl)imidazol-1-yl]-1H-1,3-benzodiazol-2-yl}methanol
• Synonyms: [5-(2'-butyl-5'-chloro-1H,1'H-2,4'-biimidazol-1-yl)-1H-benzimidazol-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.068134
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5230823
• LogD (pH = 7.4): 2.64984
• Log P: 2.6524289
• Molar Refractivity: 119.8197 cm^3
• Polarizability: 40.47258 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.77
• LOG S: -5.12
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 6