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

• ChemBase ID: 780530
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: c1(nnn(c1)CC)NC(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: CCn1nnc(c1)NC(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C14H21N7O/c1-3-21-10-13(19-20-21)18-14(22)16-8-4-7-15-12-6-5-11(2)9-17-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,17)(H2,16,18,22)
• InChIKey: GPMLOMWRBXOXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.92572
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.104726374
• LogD (pH = 7.4): 1.1768665
• Log P: 1.3240017
• Molar Refractivity: 99.1629 cm^3
• Polarizability: 31.20499 Å^3
• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.68
• LOG S: -1.99
• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 7