N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase ID: 437837
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c12c(c(C(=O)NCc3n[nH]c4c3CCC4)cc(n2)C)cnn1C(C)C
• Canonical SMILES: Cc1cc(C(=O)NCc2n[nH]c3c2CCC3)c2c(n1)n(nc2)C(C)C
• InChI: InChI=1S/C18H22N6O/c1-10(2)24-17-14(8-20-24)13(7-11(3)21-17)18(25)19-9-16-12-5-4-6-15(12)22-23-16/h7-8,10H,4-6,9H2,1-3H3,(H,19,25)(H,22,23)
• InChIKey: FDZNJJVVFUZHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-isopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide
• Synonyms: 1-isopropyl-6-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.430627
• LogD (pH = 7.4): 1.4307495
• Log P: 1.4307511
• Molar Refractivity: 107.5093 cm^3
• Polarizability: 36.018227 Å^3
• Polar Surface Area: 88.49 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: 2.08
• LOG S: -3.44
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4