4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-3-(4-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 713660
• Molecular Formular: C20H17N3O3S
• Molecular Mass: 379.43228
• Monoisotopic Mass: 379.09906242
• SMILES: c12c(NC(=O)CC1c1scc(c1)C#CCO)[nH]nc2c1ccc(cc1)OC
• Canonical SMILES: OCC#Cc1csc(c1)C1CC(=O)Nc2c1c(n[nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C20H17N3O3S/c1-26-14-6-4-13(5-7-14)19-18-15(10-17(25)21-20(18)23-22-19)16-9-12(11-27-16)3-2-8-24/h4-7,9,11,15,24H,8,10H2,1H3,(H2,21,22,23,25)
• InChIKey: BLVJHOBPHCSDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-3-(4-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-3-(4-methoxyphenyl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-3-(4-methoxyphenyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.25
• LOG S: -3.89
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3

JChem

• Molar Refractivity: 102.4123 cm^3
• Polarizability: 39.872517 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.852668
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8256044
• LogD (pH = 7.4): 2.8255465
• Log P: 2.825697