3-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(4-methoxy-3,5-dimethylphenyl)urea

• ChemBase ID: 693491
• Molecular Formular: C13H18N6O2
• Molecular Mass: 290.32102
• Monoisotopic Mass: 290.14912385
• SMILES: n1c([nH]nc1CNC(=O)Nc1cc(c(c(c1)C)OC)C)N
• Canonical SMILES: COc1c(C)cc(cc1C)NC(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H18N6O2/c1-7-4-9(5-8(2)11(7)21-3)16-13(20)15-6-10-17-12(14)19-18-10/h4-5H,6H2,1-3H3,(H2,15,16,20)(H3,14,17,18,19)
• InChIKey: WFAMFBYHBNOXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(4-methoxy-3,5-dimethylphenyl)urea
• IUPAC Traditional name: 3-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(4-methoxy-3,5-dimethylphenyl)urea
• Synonyms: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-N'-(4-methoxy-3,5-dimethylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.36746
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.8234389
• LogD (pH = 7.4): 1.7962935
• Log P: 1.8396353
• Molar Refractivity: 82.1985 cm^3
• Polarizability: 29.10179 Å^3
• Polar Surface Area: 117.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.6
• LOG S: -1.83
• Polar Surface Area: 117.95 Å^2
• Rotatable Bonds: 4