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

• ChemBase ID: 579213
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1cc(sc1)C(=O)C)c1c[nH]nc1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C16H17N5OS/c1-10(22)15-4-11(9-23-15)7-21-3-2-13-14(8-21)20-16(19-13)12-5-17-18-6-12/h4-6,9H,2-3,7-8H2,1H3,(H,17,18)(H,19,20)
• InChIKey: QTTIQBCRRKBDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.576502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65000695
• LogD (pH = 7.4): 1.121504
• Log P: 1.1327889
• Molar Refractivity: 101.0251 cm^3
• Polarizability: 34.30789 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.71
• LOG S: -1.19
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4