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

• ChemBase ID: 321730
• Molecular Formular: C26H26ClFN4O3
• Molecular Mass: 496.9610432
• Monoisotopic Mass: 496.16774661
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cc(cc1)F)Cl)C2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1Cl)F)C(=O)NC1CC1
• InChI: InChI=1S/C26H26ClFN4O3/c1-35-19-7-2-16(3-8-19)10-13-32-23-11-12-31(26(34)20-9-4-17(28)14-22(20)27)15-21(23)24(30-32)25(33)29-18-5-6-18/h2-4,7-9,14,18H,5-6,10-13,15H2,1H3,(H,29,33)
• InChIKey: SQBKZXGLOQPPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-fluorobenzoyl)-N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(2-chloro-4-fluorobenzoyl)-N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(2-chloro-4-fluorobenzoyl)-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): 3.6826997
• LogD (pH = 7.4): 3.6827004
• Log P: 3.6827004
• Molar Refractivity: 143.4096 cm^3
• Polarizability: 49.2577 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: 3.58
• LOG S: -7.74
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6