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

• ChemBase ID: 788970
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: c1(nnn(c1)CCC)NC(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C16H20N8O/c1-3-8-23-9-15(21-22-23)20-16(25)19-12(2)13-4-6-14(7-5-13)24-11-17-10-18-24/h4-7,9-12H,3,8H2,1-2H3,(H2,19,20,25)
• InChIKey: UMNIWUKSKDLOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.908297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1621063
• LogD (pH = 7.4): 2.1620765
• Log P: 2.162206
• Molar Refractivity: 107.9081 cm^3
• Polarizability: 35.37086 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -2.37
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6