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

• ChemBase ID: 326349
• Molecular Formular: C25H26N4O4S
• Molecular Mass: 478.56334
• Monoisotopic Mass: 478.16747633
• SMILES: c12c(nn(c1CCN(C(=O)c1cc(sc1)C(=O)C)C2)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)c1csc(c1)C(=O)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H26N4O4S/c1-15(30)22-11-17(14-34-22)25(32)28-9-8-21-20(13-28)23(24(31)26-18-6-7-18)27-29(21)12-16-4-3-5-19(10-16)33-2/h3-5,10-11,14,18H,6-9,12-13H2,1-2H3,(H,26,31)
• InChIKey: ZLYVRKGCSPNDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-acetylthiophene-3-carbonyl)-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(5-acetylthiophene-3-carbonyl)-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[(5-acetyl-3-thienyl)carbonyl]-N-cyclopropyl-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012471
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.117821
• LogD (pH = 7.4): 2.1178215
• Log P: 2.1178215
• Molar Refractivity: 140.9261 cm^3
• Polarizability: 48.345512 Å^3
• Polar Surface Area: 93.53 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: 1.95
• LOG S: -6.21
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6