N-benzyl-1-(2-hydroxyethyl)-5-[(3-hydroxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 839780
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cccc(c1)O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H26N4O3/c28-12-11-27-21-9-10-26(15-18-7-4-8-19(29)13-18)16-20(21)22(25-27)23(30)24-14-17-5-2-1-3-6-17/h1-8,13,28-29H,9-12,14-16H2,(H,24,30)
• InChIKey: BQBVDPUGADSULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-(2-hydroxyethyl)-5-[(3-hydroxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-(2-hydroxyethyl)-5-[(3-hydroxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-benzyl-5-(3-hydroxybenzyl)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.417155
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8038631
• LogD (pH = 7.4): 1.9124814
• Log P: 1.9891363
• Molar Refractivity: 127.9031 cm^3
• Polarizability: 43.91213 Å^3
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.81
• LOG S: -4.16
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 7