3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase ID: 557259
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(n(cnn1)C)c1c(c(NC(=O)NCCn2c(ncc2)CC)ccc1)C
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1cccc(c1C)c1nncn1C
• InChI: InChI=1S/C18H23N7O/c1-4-16-19-8-10-25(16)11-9-20-18(26)22-15-7-5-6-14(13(15)2)17-23-21-12-24(17)3/h5-8,10,12H,4,9,11H2,1-3H3,(H2,20,22,26)
• InChIKey: RYNDXGBXFRPGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• IUPAC Traditional name: 3-[2-(2-ethylimidazol-1-yl)ethyl]-1-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
• Synonyms: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-N'-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.493035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5212622
• LogD (pH = 7.4): 1.3196335
• Log P: 1.5145602
• Molar Refractivity: 113.713 cm^3
• Polarizability: 37.93101 Å^3
• Polar Surface Area: 89.66 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: 1.77
• LOG S: -3.29
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 6