N-(4-hexylphenyl)-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase ID: 779109
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c12c([nH]nc2CO)CCN(C(=O)Nc2ccc(cc2)CCCCCC)C1
• Canonical SMILES: CCCCCCc1ccc(cc1)NC(=O)N1CCc2c(C1)c(CO)n[nH]2
• InChI: InChI=1S/C20H28N4O2/c1-2-3-4-5-6-15-7-9-16(10-8-15)21-20(26)24-12-11-18-17(13-24)19(14-25)23-22-18/h7-10,25H,2-6,11-14H2,1H3,(H,21,26)(H,22,23)
• InChIKey: QGRJHPUCTGXUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hexylphenyl)-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC Traditional name: N-(4-hexylphenyl)-3-(hydroxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• Synonyms: N-(4-hexylphenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.218683
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1349778
• LogD (pH = 7.4): 3.1349883
• Log P: 3.134995
• Molar Refractivity: 105.3285 cm^3
• Polarizability: 39.122944 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.0
• LOG S: -4.36
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 7