5-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 818009
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1Cc2c(sc(c2)C(=O)NC)CC1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-5-22-14(9-13(20-22)11(2)3)18(24)21-7-6-15-12(10-21)8-16(25-15)17(23)19-4/h8-9,11H,5-7,10H2,1-4H3,(H,19,23)
• InChIKey: FNANCRSSHFPPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: 5-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: 5-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.784532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2347298
• LogD (pH = 7.4): 2.2347975
• Log P: 2.2347984
• Molar Refractivity: 110.9339 cm^3
• Polarizability: 36.802475 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.43
• LOG S: -2.19
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4