N-(1-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}-1H-pyrazol-4-yl)thiophene-3-carboxamide

• ChemBase ID: 408103
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2cscc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Cn1ncc(c1)NC(=O)c1cscc1
• InChI: InChI=1S/C20H26N4O2S/c1-19(2)6-16-7-20(3,12-19)13-24(16)17(25)10-23-9-15(8-21-23)22-18(26)14-4-5-27-11-14/h4-5,8-9,11,16H,6-7,10,12-13H2,1-3H3,(H,22,26)/t16-,20-/m1/s1
• InChIKey: UASIZMOBFYGWBZ-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}-1H-pyrazol-4-yl)thiophene-3-carboxamide
• IUPAC Traditional name: N-(1-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}pyrazol-4-yl)thiophene-3-carboxamide
• Synonyms: N-(1-{2-oxo-2-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]ethyl}-1H-pyrazol-4-yl)-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.243097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6030173
• LogD (pH = 7.4): 2.6030335
• Log P: 2.6030343
• Molar Refractivity: 117.8759 cm^3
• Polarizability: 40.290703 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: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -4.85
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4