2-{2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one

• ChemBase ID: 607756
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C16H17N5O3/c22-6-5-20-14-9-19(8-11(14)7-17-20)15(23)10-21-16(24)12-3-1-2-4-13(12)18-21/h1-4,7,18,22H,5-6,8-10H2
• InChIKey: UTQAARFHZXUQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.049437
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0781865
• LogD (pH = 7.4): 0.07741642
• Log P: 0.07837185
• Molar Refractivity: 99.5963 cm^3
• Polarizability: 32.114876 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.68
• LOG S: -2.32
• Polar Surface Area: 96.15 Å^2
• Rotatable Bonds: 4