N-benzyl-5-[(3,4-difluorophenyl)methyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 380239
• Molecular Formular: C24H24F2N4O
• Molecular Mass: 422.4703664
• Monoisotopic Mass: 422.19181785
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(c(cc1)F)F)CC=C)C(=O)NCc1ccccc1
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)Cc1ccc(c(c1)F)F)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H24F2N4O/c1-2-11-30-22-10-12-29(15-18-8-9-20(25)21(26)13-18)16-19(22)23(28-30)24(31)27-14-17-6-4-3-5-7-17/h2-9,13H,1,10-12,14-16H2,(H,27,31)
• InChIKey: DJSLAJHLXADMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-[(3,4-difluorophenyl)methyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-5-[(3,4-difluorophenyl)methyl]-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-allyl-N-benzyl-5-(3,4-difluorobenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.329016
• LogD (pH = 7.4): 3.979756
• Log P: 3.9994574
• Molar Refractivity: 129.2254 cm^3
• Polarizability: 43.688465 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.16
• LOG S: -6.11
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7