5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 329005
• Molecular Formular: C25H25ClFN5O2
• Molecular Mass: 481.9497032
• Monoisotopic Mass: 481.16808097
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c(cc(cc1)F)Cl)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H25ClFN5O2/c26-21-12-18(27)7-6-17(21)11-23(33)31-10-8-22-20(15-31)24(30-32(22)14-16-4-5-16)25(34)29-13-19-3-1-2-9-28-19/h1-3,6-7,9,12,16H,4-5,8,10-11,13-15H2,(H,29,34)
• InChIKey: SULNZZIUMHGCFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[(2-chloro-4-fluorophenyl)acetyl]-1-(cyclopropylmethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6927187
• LogD (pH = 7.4): 2.7104566
• Log P: 2.710688
• Molar Refractivity: 138.2945 cm^3
• Polarizability: 47.948257 Å^3
• Polar Surface Area: 80.12 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: 3.85
• LOG S: -7.2
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7