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

• ChemBase ID: 616055
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: n1n(cc(c1)C)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)C
• InChI: InChI=1S/C15H23N3O/c1-11-9-16-18(10-11)8-7-15(19)17-14-6-5-12-3-2-4-13(12)14/h9-10,12-14H,2-8H2,1H3,(H,17,19)/t12-,13-,14-/m0/s1
• InChIKey: LYWPEAQJFZGWIB-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.675741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0336702
• LogD (pH = 7.4): 2.0337918
• Log P: 2.0337932
• Molar Refractivity: 85.7377 cm^3
• Polarizability: 28.90773 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.15
• LOG S: -2.94
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4