2-(5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)-1H-imidazole

• ChemBase ID: 577133
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c12c(n[nH]c2CCN(C(=O)c2sc(c3ncc[nH]3)cc2)C1)C1CCC1
• Canonical SMILES: O=C(c1ccc(s1)c1ncc[nH]1)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C18H19N5OS/c24-18(15-5-4-14(25-15)17-19-7-8-20-17)23-9-6-13-12(10-23)16(22-21-13)11-2-1-3-11/h4-5,7-8,11H,1-3,6,9-10H2,(H,19,20)(H,21,22)
• InChIKey: HNEFUGWPQIKMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)-1H-imidazole
• IUPAC Traditional name: 2-(5-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)-1H-imidazole
• Synonyms: 3-cyclobutyl-5-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.749762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8928502
• LogD (pH = 7.4): 2.1964536
• Log P: 2.2027063
• Molar Refractivity: 107.8494 cm^3
• Polarizability: 36.695362 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -4.0
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3