1-(4-methoxy-2-methylphenyl)-3-[3-(1H-1,2,4-triazol-1-yl)propyl]urea

• ChemBase ID: 650817
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: n1cnn(c1)CCCNC(=O)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)NCCCn1cncn1
• InChI: InChI=1S/C14H19N5O2/c1-11-8-12(21-2)4-5-13(11)18-14(20)16-6-3-7-19-10-15-9-17-19/h4-5,8-10H,3,6-7H2,1-2H3,(H2,16,18,20)
• InChIKey: WOSRSCVQDXWYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.44161
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0596129
• LogD (pH = 7.4): 1.0598547
• Log P: 1.0598578
• Molar Refractivity: 93.0307 cm^3
• Polarizability: 29.857702 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -1.87
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6