{2-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}urea

• ChemBase ID: 720829
• Molecular Formular: C15H16ClN5O2
• Molecular Mass: 333.77284
• Monoisotopic Mass: 333.09925246
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C(=O)CNC(=O)N
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN5O2/c16-10-3-1-9(2-4-10)14-19-11-5-6-21(8-12(11)20-14)13(22)7-18-15(17)23/h1-4H,5-8H2,(H,19,20)(H3,17,18,23)
• InChIKey: TZGYXXGTVGEMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethylurea
• Synonyms: N-{2-[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.736361
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.20966724
• LogD (pH = 7.4): 0.02169591
• Log P: 0.025713105
• Molar Refractivity: 95.9886 cm^3
• Polarizability: 33.19326 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.42
• LOG S: -1.99
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3