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

• ChemBase ID: 719754
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(ncnn1CCC)C(NC(=O)Nc1ccc(CCc2ncccc2)cc1)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)Nc1ccc(cc1)CCc1ccccn1)C
• InChI: InChI=1S/C21H26N6O/c1-3-14-27-20(23-15-24-27)16(2)25-21(28)26-19-11-8-17(9-12-19)7-10-18-6-4-5-13-22-18/h4-6,8-9,11-13,15-16H,3,7,10,14H2,1-2H3,(H2,25,26,28)
• InChIKey: NIAFXBYIGMCCHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.953196
• LogD (pH = 7.4): 3.2743967
• Log P: 3.2807674
• Molar Refractivity: 122.0355 cm^3
• Polarizability: 41.37063 Å^3
• Polar Surface Area: 84.73 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: 2.82
• LOG S: -3.07
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 8