N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[3-(5-methoxy-1-benzofuran-3-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 559693
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: c1(c2nn(CC(=O)Nc3nn(nc3)CC)cc2)c2c(oc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(co2)c1ccn(n1)CC(=O)Nc1cnn(n1)CC
• InChI: InChI=1S/C18H18N6O3/c1-3-24-19-9-17(22-24)20-18(25)10-23-7-6-15(21-23)14-11-27-16-5-4-12(26-2)8-13(14)16/h4-9,11H,3,10H2,1-2H3,(H,20,22,25)
• InChIKey: CKEJCGMEEJFECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[3-(5-methoxy-1-benzofuran-3-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2-ethyl-1,2,3-triazol-4-yl)-2-[3-(5-methoxy-1-benzofuran-3-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[3-(5-methoxy-1-benzofuran-3-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0513062
• LogD (pH = 7.4): 2.0511894
• Log P: 2.0513444
• Molar Refractivity: 122.2859 cm^3
• Polarizability: 38.987495 Å^3
• Polar Surface Area: 100.0 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: 2.55
• LOG S: -4.05
• Polar Surface Area: 100.0 Å^2
• Rotatable Bonds: 6