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

• ChemBase ID: 662817
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c12c(CN(C2)C(=O)CCn2cnc3c2cccc3)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C17H19N5O2/c23-8-7-22-16-11-21(10-13(16)9-19-22)17(24)5-6-20-12-18-14-3-1-2-4-15(14)20/h1-4,9,12,23H,5-8,10-11H2
• InChIKey: UEVPANYIVZWJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3321362
• LogD (pH = 7.4): -0.03426674
• Log P: -0.027954785
• Molar Refractivity: 100.5052 cm^3
• Polarizability: 34.948044 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.03
• LOG S: -2.86
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5