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

• ChemBase ID: 771630
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: n1n(cc(c1)CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2)C
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCc1cnn(c1)C
• InChI: InChI=1S/C15H23N3O/c1-18-10-11(9-16-18)5-8-15(19)17-14-7-6-12-3-2-4-13(12)14/h9-10,12-14H,2-8H2,1H3,(H,17,19)/t12-,13-,14-/m0/s1
• InChIKey: LCLOCCNYWBHXDV-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.651521
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8875895
• LogD (pH = 7.4): 1.8876915
• Log P: 1.8876928
• Molar Refractivity: 85.8211 cm^3
• Polarizability: 28.903292 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: 1.5
• LOG S: -2.39
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4