1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 514636
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c12c(CN(C(=O)C(N3Cc4c(CC3)cccc4)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C(N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C19H24N4O2/c1-14(21-7-6-15-4-2-3-5-16(15)11-21)19(25)22-12-17-10-20-23(8-9-24)18(17)13-22/h2-5,10,14,24H,6-9,11-13H2,1H3
• InChIKey: XSBKFSARHZVEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
• Synonyms: 2-[5-[2-(3,4-dihydro-2(1H)-isoquinolinyl)propanoyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0076191
• LogD (pH = 7.4): 0.52840394
• Log P: 0.77514774
• Molar Refractivity: 108.3448 cm^3
• Polarizability: 36.876526 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.56
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4