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

• ChemBase ID: 344946
• Molecular Formular: C16H22ClN5O2
• Molecular Mass: 351.83118
• Monoisotopic Mass: 351.14620265
• SMILES: n1(c(nnc1)CCNC(=O)Nc1c(cc(cc1)Cl)CC)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)Nc1ccc(cc1CC)Cl
• InChI: InChI=1S/C16H22ClN5O2/c1-3-12-10-13(17)4-5-14(12)20-16(23)18-7-6-15-21-19-11-22(15)8-9-24-2/h4-5,10-11H,3,6-9H2,1-2H3,(H2,18,20,23)
• InChIKey: QNQDKYQYQYYXEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.664789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7953973
• LogD (pH = 7.4): 1.7955505
• Log P: 1.7955526
• Molar Refractivity: 96.6916 cm^3
• Polarizability: 35.37664 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -3.94
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 8