1-(2,3-dimethylquinoxalin-6-yl)-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

• ChemBase ID: 445411
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: n1nccn1CCCNC(=O)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(c(n2)C)C)NCCCn1nncc1
• InChI: InChI=1S/C16H19N7O/c1-11-12(2)20-15-10-13(4-5-14(15)19-11)21-16(24)17-6-3-8-23-9-7-18-22-23/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,17,21,24)
• InChIKey: MSXUNHAJVPABBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylquinoxalin-6-yl)-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-(2,3-dimethylquinoxalin-6-yl)-3-[3-(1,2,3-triazol-1-yl)propyl]urea
• Synonyms: N-(2,3-dimethylquinoxalin-6-yl)-N'-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.27954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.59808785
• LogD (pH = 7.4): 0.5983209
• Log P: 0.5983244
• Molar Refractivity: 101.2846 cm^3
• Polarizability: 34.804573 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -3.27
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 5