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

• ChemBase ID: 700552
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: c12c(CN(C2)C(=O)CCn2c(ncc2)CC)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C15H21N5O2/c1-2-14-16-4-6-18(14)5-3-15(22)19-10-12-9-17-20(7-8-21)13(12)11-19/h4,6,9,21H,2-3,5,7-8,10-11H2,1H3
• InChIKey: MENMZKLNIHOXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
• Synonyms: 2-[5-[3-(2-ethyl-1H-imidazol-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): -1.6030884
• LogD (pH = 7.4): -0.80602306
• Log P: -0.6090824
• Molar Refractivity: 93.6171 cm^3
• Polarizability: 31.094376 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.07
• LOG S: -1.81
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6