N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(4-chloro-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 757574
• Molecular Formular: C13H18ClN3O
• Molecular Mass: 267.75452
• Monoisotopic Mass: 267.11383989
• SMILES: n1(ncc(c1)Cl)CC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(Cn1ncc(c1)Cl)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C13H18ClN3O/c14-10-6-15-17(7-10)8-13(18)16-12-5-4-9-2-1-3-11(9)12/h6-7,9,11-12H,1-5,8H2,(H,16,18)/t9-,11-,12-/m0/s1
• InChIKey: JEARWOGEODNPSE-DLOVCJGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(4-chloro-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(4-chloropyrazol-1-yl)acetamide
• Synonyms: 2-(4-chloro-1H-pyrazol-1-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8873916
• LogD (pH = 7.4): 1.8874036
• Log P: 1.8874038
• Molar Refractivity: 80.8019 cm^3
• Polarizability: 27.23428 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: 2.46
• LOG S: -3.25
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3