3-(1-propyl-1H-1,2,3-triazol-4-yl)-1-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase ID: 638921
• Molecular Formular: C11H18N8O
• Molecular Mass: 278.31362
• Monoisotopic Mass: 278.16035724
• SMILES: c1(nnn(c1)CCC)NC(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)Nc1cn(nn1)CCC)Cn1cncn1
• InChI: InChI=1S/C11H18N8O/c1-3-4-18-6-10(16-17-18)15-11(20)14-9(2)5-19-8-12-7-13-19/h6-9H,3-5H2,1-2H3,(H2,14,15,20)
• InChIKey: HDXZTVBYHWVPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9148855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5812554
• LogD (pH = 7.4): 0.58136606
• Log P: 0.5814951
• Molar Refractivity: 97.9262 cm^3
• Polarizability: 27.03549 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: -0.86
• LOG S: -1.81
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6