2-{5-[2-(methylamino)pyridine-4-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 554362
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c12c(CN(C(=O)c3cc(ncc3)NC)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C14H17N5O2/c1-15-13-6-10(2-3-16-13)14(21)18-8-11-7-17-19(4-5-20)12(11)9-18/h2-3,6-7,20H,4-5,8-9H2,1H3,(H,15,16)
• InChIKey: WEGBMIMPXBNNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(methylamino)pyridine-4-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[2-(methylamino)pyridine-4-carbonyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• Synonyms: 2-[5-[2-(methylamino)isonicotinoyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.831178
• LogD (pH = 7.4): -0.7469345
• Log P: -0.7457389
• Molar Refractivity: 91.5206 cm^3
• Polarizability: 28.867695 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.42
• LOG S: -1.39
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4