1-[(4-chlorophenyl)(phenyl)methyl]-2-(1H-imidazol-4-yl)-1H-imidazole

• ChemBase ID: 492127
• Molecular Formular: C19H15ClN4
• Molecular Mass: 334.8022
• Monoisotopic Mass: 334.09852418
• SMILES: n1(c(c2nc[nH]c2)ncc1)C(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(n1ccnc1c1c[nH]cn1)c1ccccc1
• InChI: InChI=1S/C19H15ClN4/c20-16-8-6-15(7-9-16)18(14-4-2-1-3-5-14)24-11-10-22-19(24)17-12-21-13-23-17/h1-13,18H,(H,21,23)
• InChIKey: NZXWXCUPHHNLFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)(phenyl)methyl]-2-(1H-imidazol-4-yl)-1H-imidazole
• IUPAC Traditional name: 1-[(4-chlorophenyl)(phenyl)methyl]-2-(1H-imidazol-4-yl)imidazole
• Synonyms: 1-[(4-chlorophenyl)(phenyl)methyl]-1H,1'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.284121
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.286238
• LogD (pH = 7.4): 4.4801297
• Log P: 4.4833603
• Molar Refractivity: 105.2941 cm^3
• Polarizability: 37.043964 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.16
• LOG S: -5.19
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4