1-ethyl-3-(2-methylpropyl)-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazole

• ChemBase ID: 536234
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)ccs2)CC(C)C
• InChI: InChI=1S/C17H23N3OS/c1-4-20-15(10-14(18-20)9-12(2)3)17(21)19-7-5-16-13(11-19)6-8-22-16/h6,8,10,12H,4-5,7,9,11H2,1-3H3
• InChIKey: IDVISZZECGNRHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(2-methylpropyl)-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazole
• IUPAC Traditional name: 1-ethyl-3-(2-methylpropyl)-5-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrazole
• Synonyms: 5-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2165656
• LogD (pH = 7.4): 3.216643
• Log P: 3.216644
• Molar Refractivity: 101.7498 cm^3
• Polarizability: 33.909054 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.15
• LOG S: -3.35
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4