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

• ChemBase ID: 406938
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: c12c(CN(C(=O)Nc3cc4oc(=O)n(c4cc3)CC)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1ccc2c(c1)oc(=O)n2CC
• InChI: InChI=1S/C17H19N5O4/c1-2-21-13-4-3-12(7-15(13)26-17(21)25)19-16(24)20-9-11-8-18-22(5-6-23)14(11)10-20/h3-4,7-8,23H,2,5-6,9-10H2,1H3,(H,19,24)
• InChIKey: NRPNFOUIONWKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.966777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.037426192
• LogD (pH = 7.4): 0.037475433
• Log P: 0.037477195
• Molar Refractivity: 105.7022 cm^3
• Polarizability: 34.84021 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.54
• LOG S: -2.65
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 4