1-(cyclopropylmethyl)-4-[4-(propan-2-yl)-1,3-thiazol-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 748275
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: c12c(C(c3nc(cs3)C(C)C)CC(=O)N2)cnn1CC1CC1
• Canonical SMILES: O=C1CC(c2scc(n2)C(C)C)c2c(N1)n(nc2)CC1CC1
• InChI: InChI=1S/C16H20N4OS/c1-9(2)13-8-22-16(18-13)11-5-14(21)19-15-12(11)6-17-20(15)7-10-3-4-10/h6,8-11H,3-5,7H2,1-2H3,(H,19,21)
• InChIKey: OYQLZXKAEWRDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-[4-(propan-2-yl)-1,3-thiazol-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 1-(cyclopropylmethyl)-4-(4-isopropyl-1,3-thiazol-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 1-(cyclopropylmethyl)-4-(4-isopropyl-1,3-thiazol-2-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2403145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.390237
• LogD (pH = 7.4): 2.39043
• Log P: 2.390433
• Molar Refractivity: 97.3808 cm^3
• Polarizability: 32.526737 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.32
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4