3-(1H-1,3-benzodiazol-2-yl)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one

• ChemBase ID: 626487
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c12c(CN(C2)C(=O)CCc2nc3c([nH]2)cccc3)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H19N5O2/c23-8-7-22-15-11-21(10-12(15)9-18-22)17(24)6-5-16-19-13-3-1-2-4-14(13)20-16/h1-4,9,23H,5-8,10-11H2,(H,19,20)
• InChIKey: KFBBHPUPJVLULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
• Synonyms: 2-[5-[3-(1H-benzimidazol-2-yl)propanoyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.82414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25244507
• LogD (pH = 7.4): -0.0227016
• Log P: -0.018699417
• Molar Refractivity: 100.1585 cm^3
• Polarizability: 34.94778 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -2.91
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5