5-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]pentanoic acid

• ChemBase ID: 591845
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(c2n(ccn2)C)c(ncn1CCCCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCCCn1cnc(c1c1nccn1C)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-21-12-10-19-18(21)17-16(14-7-3-2-4-8-14)20-13-22(17)11-6-5-9-15(23)24/h2-4,7-8,10,12-13H,5-6,9,11H2,1H3,(H,23,24)
• InChIKey: DDGJXGYABJDQRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]pentanoic acid
• IUPAC Traditional name: 5-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]pentanoic acid
• Synonyms: 5-(1-methyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)pentanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.90496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2984308
• LogD (pH = 7.4): -0.165336
• Log P: 1.415792
• Molar Refractivity: 101.6443 cm^3
• Polarizability: 36.576298 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.5
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 7