5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-(thiophen-2-yl)-1H-pyrazole

• ChemBase ID: 571193
• Molecular Formular: C15H15N5OS
• Molecular Mass: 313.3775
• Monoisotopic Mass: 313.09973113
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)c1cccs1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H15N5OS/c1-19-13(7-11(18-19)14-3-2-6-22-14)15(21)20-5-4-10-12(8-20)17-9-16-10/h2-3,6-7,9H,4-5,8H2,1H3,(H,16,17)
• InChIKey: AIUBTAJENKLOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-(thiophen-2-yl)-1H-pyrazole
• IUPAC Traditional name: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-(thiophen-2-yl)pyrazole
• Synonyms: 5-{[1-methyl-3-(2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31681368
• LogD (pH = 7.4): 0.8313243
• Log P: 0.8479863
• Molar Refractivity: 95.7075 cm^3
• Polarizability: 32.565536 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.57
• LOG S: -2.31
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2