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

• ChemBase ID: 357281
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: c1(c(nn(c1C)CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2)C)C(=O)C
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H27N3O2/c1-11-18(13(3)22)12(2)21(20-11)10-9-17(23)19-16-8-7-14-5-4-6-15(14)16/h14-16H,4-10H2,1-3H3,(H,19,23)/t14-,15-,16-/m0/s1
• InChIKey: NOEPLJIQHIOIGC-JYJNAYRXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.097226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4083217
• LogD (pH = 7.4): 1.408943
• Log P: 1.4089509
• Molar Refractivity: 100.8405 cm^3
• Polarizability: 34.41793 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.62
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5