1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 360619
• Molecular Formular: C26H26N4O3
• Molecular Mass: 442.50964
• Monoisotopic Mass: 442.20049071
• SMILES: c12c(nn(c1CCN(C2)C(=O)C#Cc1ccccc1)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)C#Cc1ccccc1)CC
• InChI: InChI=1S/C26H26N4O3/c1-3-30-23-15-16-29(24(31)14-11-19-7-5-4-6-8-19)18-22(23)25(28-30)26(32)27-17-20-9-12-21(33-2)13-10-20/h4-10,12-13H,3,15-18H2,1-2H3,(H,27,32)
• InChIKey: RCDQWFIVWWHIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-ethyl-N-(4-methoxybenzyl)-5-(3-phenyl-2-propynoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0599105
• LogD (pH = 7.4): 3.059911
• Log P: 3.0599113
• Molar Refractivity: 136.3049 cm^3
• Polarizability: 47.544262 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -7.18
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5