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

• ChemBase ID: 437536
• Molecular Formular: C25H29N5O3
• Molecular Mass: 447.52946
• Monoisotopic Mass: 447.22703981
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCC)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C25H29N5O3/c1-3-6-23(31)29-14-12-22-21(17-29)24(28-30(22)16-19-7-4-5-13-26-19)25(32)27-15-18-8-10-20(33-2)11-9-18/h4-5,7-11,13H,3,6,12,14-17H2,1-2H3,(H,27,32)
• InChIKey: QOIBHIVNFASXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0070164
• LogD (pH = 7.4): 2.0602052
• Log P: 2.0609307
• Molar Refractivity: 136.9131 cm^3
• Polarizability: 47.76015 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.03
• LOG S: -5.68
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5