4-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-3-methyl-2-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 529815
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12c(nn(c2C)CCC)NC(=O)CC1c1c(n(nc1)c1ccc(cc1)OC)C
• Canonical SMILES: CCCn1nc2c(c1C)C(CC(=O)N2)c1cnn(c1C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H25N5O2/c1-5-10-25-14(3)20-17(11-19(27)23-21(20)24-25)18-12-22-26(13(18)2)15-6-8-16(28-4)9-7-15/h6-9,12,17H,5,10-11H2,1-4H3,(H,23,24,27)
• InChIKey: KNNMOADOLHZXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-3-methyl-2-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-3-methyl-2-propyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-3-methyl-2-propyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.504597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.166222
• LogD (pH = 7.4): 3.1663256
• Log P: 3.1663597
• Molar Refractivity: 122.4433 cm^3
• Polarizability: 41.280437 Å^3
• Polar Surface Area: 73.97 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: 2.99
• LOG S: -4.52
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5