3-(1-propyl-1H-1,2,3-triazol-4-yl)-1-[2-(pyridin-2-ylsulfanyl)ethyl]urea

• ChemBase ID: 551101
• Molecular Formular: C13H18N6OS
• Molecular Mass: 306.38662
• Monoisotopic Mass: 306.12628023
• SMILES: c1(nnn(c1)CCC)NC(=O)NCCSc1ncccc1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCCSc1ccccn1
• InChI: InChI=1S/C13H18N6OS/c1-2-8-19-10-11(17-18-19)16-13(20)15-7-9-21-12-5-3-4-6-14-12/h3-6,10H,2,7-9H2,1H3,(H2,15,16,20)
• InChIKey: AHZNIQFDYOPQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.923978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1653237
• LogD (pH = 7.4): 2.1687279
• Log P: 2.1688964
• Molar Refractivity: 96.5486 cm^3
• Polarizability: 31.355564 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.34
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7