1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 462910
• Molecular Formular: C27H28N6O3
• Molecular Mass: 484.54962
• Monoisotopic Mass: 484.22228879
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)C(c1n[nH]c(=O)c3c1cccc3)C)C2)C(=O)N(C)C
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C27H28N6O3/c1-17(23-19-11-7-8-12-20(19)25(34)29-28-23)26(35)32-14-13-22-21(16-32)24(27(36)31(2)3)30-33(22)15-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3,(H,29,34)
• InChIKey: QSUXPEMHXFIWIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.043307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.202494
• LogD (pH = 7.4): 2.202408
• Log P: 2.2024956
• Molar Refractivity: 148.4564 cm^3
• Polarizability: 50.812225 Å^3
• Polar Surface Area: 99.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.92
• LOG S: -5.66
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 5