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

• ChemBase ID: 318148
• Molecular Formular: C17H21ClN4O
• Molecular Mass: 332.82784
• Monoisotopic Mass: 332.14038899
• SMILES: c12c(n[nH]c1CCN(C(=O)NC(CC)C)C2)c1ccc(cc1)Cl
• Canonical SMILES: CCC(NC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H21ClN4O/c1-3-11(2)19-17(23)22-9-8-15-14(10-22)16(21-20-15)12-4-6-13(18)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: YGWNQRFXDAWQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.930311
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9999728
• LogD (pH = 7.4): 3.0000641
• Log P: 3.0000653
• Molar Refractivity: 92.6906 cm^3
• Polarizability: 36.287643 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.49
• LOG S: -5.49
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2