N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 432576
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)oc(cc1)Cn1nccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C17H21N3O2/c21-17(19-15-7-5-12-3-1-4-14(12)15)16-8-6-13(22-16)11-20-10-2-9-18-20/h2,6,8-10,12,14-15H,1,3-5,7,11H2,(H,19,21)/t12-,14-,15-/m0/s1
• InChIKey: FZVULWCEYGIOGN-QEJZJMRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-5-(1H-pyrazol-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.30023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1675615
• LogD (pH = 7.4): 2.167678
• Log P: 2.1676798
• Molar Refractivity: 94.0497 cm^3
• Polarizability: 31.48759 Å^3
• Polar Surface Area: 60.06 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: 2.16
• LOG S: -3.23
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4