6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-2-carbonitrile

• ChemBase ID: 495427
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: c12c(CN(C2)c2nc(C#N)ccc2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cccc(n1)C#N
• InChI: InChI=1S/C13H13N5O/c14-6-11-2-1-3-13(16-11)17-8-10-7-15-18(4-5-19)12(10)9-17/h1-3,7,19H,4-5,8-9H2
• InChIKey: JGIQCYDAWWIFOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-2-carbonitrile
• IUPAC Traditional name: 6-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-2-carbonitrile
• Synonyms: 6-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83319217
• LogD (pH = 7.4): 0.83347726
• Log P: 0.8334809
• Molar Refractivity: 82.2332 cm^3
• Polarizability: 26.00266 Å^3
• Polar Surface Area: 77.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.58
• LOG S: -0.83
• Polar Surface Area: 77.97 Å^2
• Rotatable Bonds: 3