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

• ChemBase ID: 663440
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(C(=O)N2Cc3c(C2)cnn3CCO)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C16H18N6O2/c1-20-4-2-3-14(20)12-7-13(19-18-12)16(24)21-9-11-8-17-22(5-6-23)15(11)10-21/h2-4,7-8,23H,5-6,9-10H2,1H3,(H,18,19)
• InChIKey: GECNMTOVQAXDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.336525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1146033
• LogD (pH = 7.4): -0.11935552
• Log P: -0.11448006
• Molar Refractivity: 101.0323 cm^3
• Polarizability: 33.975414 Å^3
• Polar Surface Area: 91.97 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: -1.91
• LOG S: -1.26
• Polar Surface Area: 91.97 Å^2
• Rotatable Bonds: 4