1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 694905
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@H]2[C@@H](C1)CC=CC2)C)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H25N3O/c1-12-16(13(2)19(3)18-12)8-9-17(21)20-10-14-6-4-5-7-15(14)11-20/h4-5,14-15H,6-11H2,1-3H3/t14-,15+
• InChIKey: CYWCUJWGANTGCI-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• Synonyms: (3aR*,7aS*)-2-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6514764
• LogD (pH = 7.4): 1.6539649
• Log P: 1.6539967
• Molar Refractivity: 97.2274 cm^3
• Polarizability: 32.184418 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.53
• LOG S: -3.46
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3