4-[(diethylamino)methyl]-5-ethyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}furan-2-carboxamide

• ChemBase ID: 548013
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: n12c(nnc1CCC2)CNC(=O)c1oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCc1nnc2n1CCC2)CC
• InChI: InChI=1S/C18H27N5O2/c1-4-14-13(12-22(5-2)6-3)10-15(25-14)18(24)19-11-17-21-20-16-8-7-9-23(16)17/h10H,4-9,11-12H2,1-3H3,(H,19,24)
• InChIKey: FCHYIWBRVCYTEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diethylamino)methyl]-5-ethyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}furan-2-carboxamide
• IUPAC Traditional name: 4-[(diethylamino)methyl]-5-ethyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}furan-2-carboxamide
• Synonyms: 4-[(diethylamino)methyl]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-ethyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.098358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8607818
• LogD (pH = 7.4): -0.086277775
• Log P: 0.7773669
• Molar Refractivity: 99.4809 cm^3
• Polarizability: 36.401047 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -2.39
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8