5-benzoyl-N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 703098
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccccc1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1ccccc1)C(=O)NC1CC1
• InChI: InChI=1S/C26H28N4O3/c1-33-21-11-7-18(8-12-21)13-16-30-23-14-15-29(26(32)19-5-3-2-4-6-19)17-22(23)24(28-30)25(31)27-20-9-10-20/h2-8,11-12,20H,9-10,13-17H2,1H3,(H,27,31)
• InChIKey: NBSIIVUYPRYXBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-benzoyl-N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-benzoyl-N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9359531
• LogD (pH = 7.4): 2.9359539
• Log P: 2.9359539
• Molar Refractivity: 138.3884 cm^3
• Polarizability: 47.633015 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -6.62
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6