1-(3-methoxy-4-methylphenyl)-3-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase ID: 329715
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)Nc1cc(c(cc1)C)OC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)Nc1ccc(c(c1)OC)C)C
• InChI: InChI=1S/C17H25N5O3/c1-12-6-7-14(10-15(12)25-4)20-17(23)19-13(2)16-21-18-11-22(16)8-5-9-24-3/h6-7,10-11,13H,5,8-9H2,1-4H3,(H2,19,20,23)
• InChIKey: UDWZIKJUPJCRJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-4-methylphenyl)-3-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}urea
• IUPAC Traditional name: 1-(3-methoxy-4-methylphenyl)-3-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}urea
• Synonyms: N-(3-methoxy-4-methylphenyl)-N'-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.484349
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9808679
• LogD (pH = 7.4): 0.98097754
• Log P: 0.98097926
• Molar Refractivity: 98.4089 cm^3
• Polarizability: 36.01049 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.67
• LOG S: -3.16
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 8