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

• ChemBase ID: 332078
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)Cc1ccc(cc1)O)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H32N4O3/c1-34-23-12-8-20(9-13-23)17-31-25-14-15-30(16-19-6-10-22(32)11-7-19)18-24(25)26(29-31)27(33)28-21-4-2-3-5-21/h6-13,21,32H,2-5,14-18H2,1H3,(H,28,33)
• InChIKey: NXJVDZUASUPVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.490618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4265125
• LogD (pH = 7.4): 3.7439916
• Log P: 3.876269
• Molar Refractivity: 144.4872 cm^3
• Polarizability: 50.60402 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.69
• LOG S: -5.81
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6