1-(4-{5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 393810
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cn(nc2)CC)cc(sc1)C(=O)C
• Canonical SMILES: CCn1ncc(c1)CN1CCc2c(C1c1csc(c1)C(=O)C)nc[nH]2
• InChI: InChI=1S/C18H21N5OS/c1-3-23-9-13(7-21-23)8-22-5-4-15-17(20-11-19-15)18(22)14-6-16(12(2)24)25-10-14/h6-7,9-11,18H,3-5,8H2,1-2H3,(H,19,20)
• InChIKey: XLOHCNNHVDIFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{5-[(1-ethylpyrazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.933921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7655756
• LogD (pH = 7.4): 1.4815439
• Log P: 1.524932
• Molar Refractivity: 110.246 cm^3
• Polarizability: 37.23383 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.05
• LOG S: -2.05
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5