N'-(3-chloro-4-methylphenyl)-N-[3-(1H-imidazol-1-yl)propyl]propanediamide

• ChemBase ID: 689649
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: C(=O)(CC(=O)NCCCn1cncc1)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: O=C(CC(=O)Nc1ccc(c(c1)Cl)C)NCCCn1cncc1
• InChI: InChI=1S/C16H19ClN4O2/c1-12-3-4-13(9-14(12)17)20-16(23)10-15(22)19-5-2-7-21-8-6-18-11-21/h3-4,6,8-9,11H,2,5,7,10H2,1H3,(H,19,22)(H,20,23)
• InChIKey: WJKUSNOVVUSYKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloro-4-methylphenyl)-N-[3-(1H-imidazol-1-yl)propyl]propanediamide
• IUPAC Traditional name: N'-(3-chloro-4-methylphenyl)-N-[3-(imidazol-1-yl)propyl]propanediamide
• Synonyms: N-(3-chloro-4-methylphenyl)-N'-[3-(1H-imidazol-1-yl)propyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1541395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0714346
• LogD (pH = 7.4): 1.5356047
• Log P: 1.6042708
• Molar Refractivity: 90.6359 cm^3
• Polarizability: 33.861637 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -3.41
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7