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

• ChemBase ID: 760434
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c1(C(=O)N2Cc3c(C2)cnn3CCO)c(n[nH]c1)c1ccccc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C17H17N5O2/c23-7-6-22-15-11-21(10-13(15)8-19-22)17(24)14-9-18-20-16(14)12-4-2-1-3-5-12/h1-5,8-9,23H,6-7,10-11H2,(H,18,20)
• InChIKey: HQLJPVTZGVVNEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.748251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74187744
• LogD (pH = 7.4): 0.74176323
• Log P: 0.7419575
• Molar Refractivity: 101.6218 cm^3
• Polarizability: 34.49613 Å^3
• Polar Surface Area: 87.04 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: -0.73
• LOG S: -2.25
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4