N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase ID: 665055
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c12c(CN(C(=O)Nc3ccc(c4nc(no4)CC)cc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1ccc(cc1)c1onc(n1)CC
• InChI: InChI=1S/C18H20N6O3/c1-2-16-21-17(27-22-16)12-3-5-14(6-4-12)20-18(26)23-10-13-9-19-24(7-8-25)15(13)11-23/h3-6,9,25H,2,7-8,10-11H2,1H3,(H,20,26)
• InChIKey: BNWAUHMTRTXMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC Traditional name: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• Synonyms: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.655495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5465302
• LogD (pH = 7.4): 1.5465786
• Log P: 1.5465815
• Molar Refractivity: 122.6005 cm^3
• Polarizability: 37.118797 Å^3
• Polar Surface Area: 109.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.32
• LOG S: -3.47
• Polar Surface Area: 109.31 Å^2
• Rotatable Bonds: 5