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

• ChemBase ID: 745762
• Molecular Formular: C17H20ClN3O3
• Molecular Mass: 349.812
• Monoisotopic Mass: 349.1193192
• SMILES: c12c(CN(C(=O)C(Oc3c(cc(cc3)Cl)C)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C17H20ClN3O3/c1-11-7-14(18)3-4-16(11)24-12(2)17(23)20-9-13-8-19-21(5-6-22)15(13)10-20/h3-4,7-8,12,22H,5-6,9-10H2,1-2H3
• InChIKey: AZIUZRYUOXOEKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.387858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7536062
• LogD (pH = 7.4): 1.7536566
• Log P: 1.7536572
• Molar Refractivity: 102.8017 cm^3
• Polarizability: 34.992233 Å^3
• Polar Surface Area: 67.59 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: 1.35
• LOG S: -2.9
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5