N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 792717
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C19H23N3O2/c1-24-14-6-2-5-13(10-14)18-16(11-20-22-18)19(23)21-17-9-8-12-4-3-7-15(12)17/h2,5-6,10-12,15,17H,3-4,7-9H2,1H3,(H,20,22)(H,21,23)/t12-,15-,17-/m0/s1
• InChIKey: MBVVANVCVRSWNE-NUTKFTJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.739722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2146385
• LogD (pH = 7.4): 3.2127197
• Log P: 3.214687
• Molar Refractivity: 93.1801 cm^3
• Polarizability: 36.71913 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.23
• LOG S: -4.33
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4