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

• ChemBase ID: 604213
• Molecular Formular: C19H19N7O2
• Molecular Mass: 377.39986
• Monoisotopic Mass: 377.16002288
• SMILES: c12c(CN(C(=O)c3n[nH]c(c3)Cn3cnc4c3cccc4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H19N7O2/c27-6-5-26-18-11-24(9-13(18)8-21-26)19(28)16-7-14(22-23-16)10-25-12-20-15-3-1-2-4-17(15)25/h1-4,7-8,12,27H,5-6,9-11H2,(H,22,23)
• InChIKey: XNPQKRJHKNWUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.447147
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.03603224
• LogD (pH = 7.4): 0.2396499
• Log P: 0.24914064
• Molar Refractivity: 114.7829 cm^3
• Polarizability: 39.235336 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.93
• LOG S: -1.61
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 5