N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 651232
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: c1(c([nH]nc1C)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)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H25N3O/c1-10-13(11(2)19-18-10)7-9-16(20)17-15-8-6-12-4-3-5-14(12)15/h12,14-15H,3-9H2,1-2H3,(H,17,20)(H,18,19)/t12-,14-,15-/m0/s1
• InChIKey: ROINAFSLTXHVGQ-QEJZJMRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.080973
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0915215
• LogD (pH = 7.4): 2.094905
• Log P: 2.0949483
• Molar Refractivity: 80.3463 cm^3
• Polarizability: 30.665733 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.57
• LOG S: -3.4
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4