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

• ChemBase ID: 531518
• Molecular Formular: C14H20ClN3O
• Molecular Mass: 281.7811
• Monoisotopic Mass: 281.12948996
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(Cn1cc(c(n1)C)Cl)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H20ClN3O/c1-9-12(15)7-18(17-9)8-14(19)16-13-6-5-10-3-2-4-11(10)13/h7,10-11,13H,2-6,8H2,1H3,(H,16,19)/t10-,11-,13-/m0/s1
• InChIKey: YMCZSHHZGNLRIR-GVXVVHGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.376236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0186343
• LogD (pH = 7.4): 2.0187721
• Log P: 2.018774
• Molar Refractivity: 85.3934 cm^3
• Polarizability: 28.992117 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: 2.92
• LOG S: -3.75
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3