N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 329136
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: c1(cn(nc1)C(C)C)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C15H23N3O/c1-10(2)18-9-12(8-16-18)15(19)17-14-7-6-11-4-3-5-13(11)14/h8-11,13-14H,3-7H2,1-2H3,(H,17,19)/t11-,13-,14-/m0/s1
• InChIKey: BEWPCNWLMNDCPI-UBHSHLNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-isopropylpyrazole-4-carboxamide
• Synonyms: 1-isopropyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.517907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2363296
• LogD (pH = 7.4): 2.2363412
• Log P: 2.2363417
• Molar Refractivity: 86.3361 cm^3
• Polarizability: 28.695187 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.59
• LOG S: -3.32
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3