3-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]-N-methylbenzamide

• ChemBase ID: 703733
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: c1(n(c2cc(C(=O)NC)ccc2)ccn1)c1ncc[nH]1
• Canonical SMILES: CNC(=O)c1cccc(c1)n1ccnc1c1ncc[nH]1
• InChI: InChI=1S/C14H13N5O/c1-15-14(20)10-3-2-4-11(9-10)19-8-7-18-13(19)12-16-5-6-17-12/h2-9H,1H3,(H,15,20)(H,16,17)
• InChIKey: QQMNFIZTICRYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]-N-methylbenzamide
• IUPAC Traditional name: 3-[2-(1H-imidazol-2-yl)imidazol-1-yl]-N-methylbenzamide
• Synonyms: 3-(1H,1'H-2,2'-biimidazol-1-yl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.155727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9810311
• LogD (pH = 7.4): 1.0928293
• Log P: 1.0945718
• Molar Refractivity: 106.0033 cm^3
• Polarizability: 28.496311 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.4
• LOG S: -2.35
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3