4-[5-(1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]-N,N-dimethylbutanamide

• ChemBase ID: 697617
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c1(c2[nH]c3c(c2)cccc3)c(ncn1CCCC(=O)N(C)C)c1ccccc1
• Canonical SMILES: O=C(N(C)C)CCCn1cnc(c1c1cc2c([nH]1)cccc2)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-26(2)21(28)13-8-14-27-16-24-22(17-9-4-3-5-10-17)23(27)20-15-18-11-6-7-12-19(18)25-20/h3-7,9-12,15-16,25H,8,13-14H2,1-2H3
• InChIKey: UDUSRGFQDFTXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]-N,N-dimethylbutanamide
• IUPAC Traditional name: 4-[5-(1H-indol-2-yl)-4-phenylimidazol-1-yl]-N,N-dimethylbutanamide
• Synonyms: 4-[5-(1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]-N,N-dimethylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.447128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1606662
• LogD (pH = 7.4): 3.3386226
• Log P: 3.341584
• Molar Refractivity: 111.806 cm^3
• Polarizability: 46.670288 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.61
• LOG S: -5.0
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 6