(3aR,7aS)-2-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 530542
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C16H23N3O/c1-3-8-19-12(2)15(9-17-19)16(20)18-10-13-6-4-5-7-14(13)11-18/h4-5,9,13-14H,3,6-8,10-11H2,1-2H3/t13-,14+
• InChIKey: CKRNXFXYNFDYCK-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9771789
• LogD (pH = 7.4): 1.9772223
• Log P: 1.9772229
• Molar Refractivity: 93.2561 cm^3
• Polarizability: 30.21458 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: 2.03
• LOG S: -2.93
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3