3-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 508427
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: N1(C(=O)C2c3c(C(=O)C2)cccc3)Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C17H17N3O3/c21-6-5-20-15-10-19(9-11(15)8-18-20)17(23)14-7-16(22)13-4-2-1-3-12(13)14/h1-4,8,14,21H,5-7,9-10H2
• InChIKey: MMWAQRVMPFHAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 3-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-2,3-dihydroinden-1-one
• Synonyms: 3-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}indan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16688141
• LogD (pH = 7.4): -0.16683108
• Log P: -0.16683038
• Molar Refractivity: 95.8216 cm^3
• Polarizability: 31.824797 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -2.69
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3