1-(2-chloropyridin-3-yl)-3-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}urea

• ChemBase ID: 822254
• Molecular Formular: C13H17ClN6O2
• Molecular Mass: 324.76608
• Monoisotopic Mass: 324.11015149
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)Nc1c(nccc1)Cl
• Canonical SMILES: COCCCn1cnnc1CNC(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C13H17ClN6O2/c1-22-7-3-6-20-9-17-19-11(20)8-16-13(21)18-10-4-2-5-15-12(10)14/h2,4-5,9H,3,6-8H2,1H3,(H2,16,18,21)
• InChIKey: SZOXMMWETOGXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.345617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.33710966
• LogD (pH = 7.4): -0.337034
• Log P: -0.33698568
• Molar Refractivity: 86.1198 cm^3
• Polarizability: 31.018518 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -3.11
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 7