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

• ChemBase ID: 422988
• Molecular Formular: C27H28N6O2
• Molecular Mass: 468.55022
• Monoisotopic Mass: 468.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1ncccc1)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)Cc1ccccn1)Cc1ccccn1
• InChI: InChI=1S/C27H28N6O2/c1-35-23-10-8-20(9-11-23)16-30-27(34)26-24-19-32(17-21-6-2-4-13-28-21)15-12-25(24)33(31-26)18-22-7-3-5-14-29-22/h2-11,13-14H,12,15-19H2,1H3,(H,30,34)
• InChIKey: OTJOIAIYPZSLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.095592
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7278072
• LogD (pH = 7.4): 2.264634
• Log P: 2.2772045
• Molar Refractivity: 145.3475 cm^3
• Polarizability: 51.158966 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.86
• LOG S: -5.36
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7