N-(butan-2-yl)-2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide

• ChemBase ID: 323532
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)NC(CC)C)c1ccc(cc1)Cl
• Canonical SMILES: CCC(NC(=O)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H23ClN4O/c1-3-12(2)20-17(24)11-23-9-8-16-15(10-23)18(22-21-16)13-4-6-14(19)7-5-13/h4-7,12H,3,8-11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: QXGJZRAUQMTWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide
• IUPAC Traditional name: 2-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(sec-butyl)acetamide
• Synonyms: N-(sec-butyl)-2-[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.322766
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4655395
• LogD (pH = 7.4): 2.6818125
• Log P: 2.7777572
• Molar Refractivity: 97.6495 cm^3
• Polarizability: 38.442997 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.59
• LOG S: -4.79
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5