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

• ChemBase ID: 784586
• Molecular Formular: C14H20ClN3O
• Molecular Mass: 281.7811
• Monoisotopic Mass: 281.12948996
• SMILES: n1n(cc(c1)Cl)CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCn1ncc(c1)Cl
• InChI: InChI=1S/C14H20ClN3O/c15-11-8-16-18(9-11)7-6-14(19)17-13-5-4-10-2-1-3-12(10)13/h8-10,12-13H,1-7H2,(H,17,19)/t10-,12-,13-/m0/s1
• InChIKey: LJUPXTLKPLJZSL-DRZSPHRISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.701678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1244018
• LogD (pH = 7.4): 2.1244164
• Log P: 2.1244166
• Molar Refractivity: 85.5013 cm^3
• Polarizability: 29.067926 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.63
• LOG S: -3.5
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4