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

• ChemBase ID: 415551
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12c(CN(C(=O)c3cc(Cn4nccc4)ccc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H19N5O2/c24-8-7-23-17-13-21(12-16(17)10-20-23)18(25)15-4-1-3-14(9-15)11-22-6-2-5-19-22/h1-6,9-10,24H,7-8,11-13H2
• InChIKey: HXUOFMAOUAZVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5568567
• LogD (pH = 7.4): 0.55702883
• Log P: 0.557031
• Molar Refractivity: 116.6862 cm^3
• Polarizability: 34.91493 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.29
• LOG S: -1.87
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5