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

• ChemBase ID: 443339
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: C(=O)(N(C(c1cnccc1)CCCC)C)Nc1cc(n2cnnc2)ccc1
• Canonical SMILES: CCCCC(N(C(=O)Nc1cccc(c1)n1cnnc1)C)c1cccnc1
• InChI: InChI=1S/C20H24N6O/c1-3-4-10-19(16-7-6-11-21-13-16)25(2)20(27)24-17-8-5-9-18(12-17)26-14-22-23-15-26/h5-9,11-15,19H,3-4,10H2,1-2H3,(H,24,27)
• InChIKey: KLKNFIQTODBQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.29
• LOG S: -2.51
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 118.1562 cm^3
• Polarizability: 40.44699 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.191373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.39381
• LogD (pH = 7.4): 2.4615562
• Log P: 2.462511