1-(3-cyano-4-methoxyphenyl)-3-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase ID: 675690
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)Nc1cc(C#N)c(cc1)OC)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)Nc1ccc(c(c1)C#N)OC)C
• InChI: InChI=1S/C16H20N6O3/c1-11(15-21-18-10-22(15)6-7-24-2)19-16(23)20-13-4-5-14(25-3)12(8-13)9-17/h4-5,8,10-11H,6-7H2,1-3H3,(H2,19,20,23)
• InChIKey: VDSIMKWTIWVIID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.74971
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.26358682
• LogD (pH = 7.4): 0.2636928
• Log P: 0.26369432
• Molar Refractivity: 94.2239 cm^3
• Polarizability: 34.273277 Å^3
• Polar Surface Area: 114.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.83
• LOG S: -2.69
• Polar Surface Area: 114.09 Å^2
• Rotatable Bonds: 7