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

• ChemBase ID: 864635
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: c12c(CN(C2)c2ncc(C#N)cc2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ccc(cn1)C#N
• InChI: InChI=1S/C13H13N5O/c14-5-10-1-2-13(15-6-10)17-8-11-7-16-18(3-4-19)12(11)9-17/h1-2,6-7,19H,3-4,8-9H2
• InChIKey: ONBIWMZMXISWOA-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-3-carbonitrile
• IUPAC Traditional name: 6-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carbonitrile
• Synonyms: 6-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44721717
• LogD (pH = 7.4): 0.44762534
• Log P: 0.44763055
• Molar Refractivity: 82.6052 cm^3
• Polarizability: 25.996828 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: -0.17
• LOG S: -1.18
• Polar Surface Area: 77.97 Å^2
• Rotatable Bonds: 3