N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-1H-imidazole-5-carboxamide

• ChemBase ID: 580140
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: c1(n(cnc1)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C(c1cncn1C)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C15H15N5O/c1-19-10-17-9-14(19)15(21)18-8-12-4-2-3-5-13(12)20-7-6-16-11-20/h2-7,9-11H,8H2,1H3,(H,18,21)
• InChIKey: ULDOULLBGUKLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-1H-imidazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(imidazol-1-yl)phenyl]methyl}-3-methylimidazole-4-carboxamide
• Synonyms: N-[2-(1H-imidazol-1-yl)benzyl]-1-methyl-1H-imidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.410504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.028365403
• LogD (pH = 7.4): 0.52620983
• Log P: 0.5604069
• Molar Refractivity: 90.3231 cm^3
• Polarizability: 30.259802 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -4.32
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4