1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase ID: 585431
• Molecular Formular: C15H19ClN6O2S
• Molecular Mass: 382.86836
• Monoisotopic Mass: 382.09787256
• SMILES: n1c([nH]nc1)SCCNC(=O)Nc1cc(N2CCOCC2)ccc1Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)N1CCOCC1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H19ClN6O2S/c16-12-2-1-11(22-4-6-24-7-5-22)9-13(12)20-14(23)17-3-8-25-15-18-10-19-21-15/h1-2,9-10H,3-8H2,(H2,17,20,23)(H,18,19,21)
• InChIKey: KOGNKUMQFOPKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC Traditional name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]urea
• Synonyms: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075003
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0616171
• LogD (pH = 7.4): 1.7798542
• Log P: 2.0668418
• Molar Refractivity: 102.1882 cm^3
• Polarizability: 37.215458 Å^3
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.63
• LOG S: -3.38
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 6