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

• ChemBase ID: 742787
• Molecular Formular: C16H18ClN7O2
• Molecular Mass: 375.81282
• Monoisotopic Mass: 375.12105053
• SMILES: n1c(onc1CC)CN(C(=O)Nc1c(n2ncnc2)ccc(c1)Cl)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(Cl)ccc1n1cncn1)Cc1onc(n1)CC
• InChI: InChI=1S/C16H18ClN7O2/c1-3-14-21-15(26-22-14)8-23(4-2)16(25)20-12-7-11(17)5-6-13(12)24-10-18-9-19-24/h5-7,9-10H,3-4,8H2,1-2H3,(H,20,25)
• InChIKey: QGOWSYQYAHRBMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.106464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5299222
• LogD (pH = 7.4): 2.5300093
• Log P: 2.5300188
• Molar Refractivity: 100.2873 cm^3
• Polarizability: 36.486046 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.87
• LOG S: -3.54
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 6