3-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-1-[1-(4-methylpyridin-2-yl)propyl]urea

• ChemBase ID: 764256
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)NC(c2nccc(c2)C)CC)ccc1
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)Nc1cccc(c1)c1nnc([nH]1)CC
• InChI: InChI=1S/C20H24N6O/c1-4-16(17-11-13(3)9-10-21-17)23-20(27)22-15-8-6-7-14(12-15)19-24-18(5-2)25-26-19/h6-12,16H,4-5H2,1-3H3,(H2,22,23,27)(H,24,25,26)
• InChIKey: DTLTWEJLZUDZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-1-[1-(4-methylpyridin-2-yl)propyl]urea
• IUPAC Traditional name: 3-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-1-[1-(4-methylpyridin-2-yl)propyl]urea
• Synonyms: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-N'-[1-(4-methylpyridin-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.398072
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9853566
• LogD (pH = 7.4): 3.0619433
• Log P: 3.0635164
• Molar Refractivity: 117.8272 cm^3
• Polarizability: 40.287643 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.01
• LOG S: -2.27
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6