3-(3,5-dichlorophenyl)-1-{[4-(1H-imidazol-4-ylmethyl)phenyl]methyl}urea

• ChemBase ID: 129414
• Molecular Formular: C18H16Cl2N4O
• Molecular Mass: 375.25184
• Monoisotopic Mass: 374.07011651
• SMILES: Clc1cc(cc(Cl)c1)NC(=O)NCc1ccc(cc1)Cc1c[nH]cn1
• Canonical SMILES: O=C(Nc1cc(Cl)cc(c1)Cl)NCc1ccc(cc1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H16Cl2N4O/c19-14-6-15(20)8-16(7-14)24-18(25)22-9-13-3-1-12(2-4-13)5-17-10-21-11-23-17/h1-4,6-8,10-11H,5,9H2,(H,21,23)(H2,22,24,25)
• InChIKey: CXNCQFJNXQAFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dichlorophenyl)-1-{[4-(1H-imidazol-4-ylmethyl)phenyl]methyl}urea
• IUPAC Traditional name: 3-(3,5-dichlorophenyl)-1-{[4-(1H-imidazol-4-ylmethyl)phenyl]methyl}urea
• Synonyms: SCH-79687

Database IDs

• CAS Number: 224585-45-9
• PubChem SID: 162223708
• PubChem CID: 9801743
• CHEMBL: 366977
• Chemspider ID: 7977505
• Wikipedia Title: SCH-79687

CALCULATED PROPERTIES

• Acid pKa: 12.908605
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.0643759
• LogD (pH = 7.4): 3.820848
• Log P: 3.8808892
• Molar Refractivity: 100.9848 cm^3
• Polarizability: 37.867992 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true