1-(2-phenylethyl)-N,5-bis(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 680580
• Molecular Formular: C27H28N6O
• Molecular Mass: 452.55082
• Monoisotopic Mass: 452.23245955
• SMILES: c12c(nn(c1CCN(C2)Cc1ncccc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccn1)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C27H28N6O/c34-27(30-18-22-10-4-6-14-28-22)26-24-20-32(19-23-11-5-7-15-29-23)16-13-25(24)33(31-26)17-12-21-8-2-1-3-9-21/h1-11,14-15H,12-13,16-20H2,(H,30,34)
• InChIKey: QNBMKMYPXZXDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-N,5-bis(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(2-phenylethyl)-N,5-bis(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(2-phenylethyl)-N,5-bis(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.954978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1740754
• LogD (pH = 7.4): 2.7103522
• Log P: 2.723537
• Molar Refractivity: 143.6393 cm^3
• Polarizability: 50.40966 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.27
• LOG S: -6.08
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8