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

• ChemBase ID: 429327
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c12CN(C(=O)c3sc(c4ncc[nH]4)cc3)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1ccc(s1)c1ncc[nH]1
• InChI: InChI=1S/C16H17N5OS/c1-2-11-10-9-21(8-5-12(10)20-19-11)16(22)14-4-3-13(23-14)15-17-6-7-18-15/h3-4,6-7H,2,5,8-9H2,1H3,(H,17,18)(H,19,20)
• InChIKey: NXMRIQITJDHEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)-1H-imidazole
• IUPAC Traditional name: 2-(5-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)-1H-imidazole
• Synonyms: 3-ethyl-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: 11.749969
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3688297
• LogD (pH = 7.4): 1.6726222
• Log P: 1.6788772
• Molar Refractivity: 100.4761 cm^3
• Polarizability: 33.744274 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: 2.13
• LOG S: -3.41
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3