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

• ChemBase ID: 627767
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)NC(Cc2ncccc2C)C)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C20H24N6O/c1-4-18-24-19(26-25-18)15-8-5-9-16(12-15)23-20(27)22-14(3)11-17-13(2)7-6-10-21-17/h5-10,12,14H,4,11H2,1-3H3,(H2,22,23,27)(H,24,25,26)
• InChIKey: HUVOOCHSAGXJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.398215
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.495285
• LogD (pH = 7.4): 2.6233084
• Log P: 2.6258175
• Molar Refractivity: 117.9275 cm^3
• Polarizability: 40.291237 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: 1.89
• LOG S: -2.17
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6