N-cyclopentyl-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 380469
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(OCC2)cc1)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)Cc1ccc2c(c1)CCO2)C(=O)NC1CCCC1
• InChI: InChI=1S/C29H34N4O3/c1-35-24-9-6-20(7-10-24)18-33-26-12-14-32(17-21-8-11-27-22(16-21)13-15-36-27)19-25(26)28(31-33)29(34)30-23-4-2-3-5-23/h6-11,16,23H,2-5,12-15,17-19H2,1H3,(H,30,34)
• InChIKey: FIHVUWFIGMLGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-cyclopentyl-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.213357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5654275
• LogD (pH = 7.4): 3.9202611
• Log P: 4.062052
• Molar Refractivity: 152.2791 cm^3
• Polarizability: 53.551476 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.41
• LOG S: -6.49
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6