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

• ChemBase ID: 447589
• Molecular Formular: C26H29N7O
• Molecular Mass: 455.55476
• Monoisotopic Mass: 455.24335858
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(nc1)C)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C26H29N7O/c1-31-17-21(15-29-31)18-32-13-11-24-23(19-32)25(26(34)28-16-22-9-5-6-12-27-22)30-33(24)14-10-20-7-3-2-4-8-20/h2-9,12,15,17H,10-11,13-14,16,18-19H2,1H3,(H,28,34)
• InChIKey: MIGLALVEKRXSNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -6.14
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 8
• H Acceptors: 7
• H Donor: 1
• Log P: 1.88

JChem

• Molar Refractivity: 155.2218 cm^3
• Polarizability: 49.873432 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.954987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2168447
• LogD (pH = 7.4): 2.2342932
• Log P: 2.2875977