3-ethyl-N-[(1R,2S)-2-phenylcyclohexyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 464490
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1([nH]nc(c1)CC)C(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-2-14-12-17(21-20-14)18(22)19-16-11-7-6-10-15(16)13-8-4-3-5-9-13/h3-5,8-9,12,15-16H,2,6-7,10-11H2,1H3,(H,19,22)(H,20,21)/t15-,16+/m0/s1
• InChIKey: MJIJPZHIWKZMFU-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-[(1R,2S)-2-phenylcyclohexyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-ethyl-N-[(1R,2S)-2-phenylcyclohexyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-ethyl-N-[(1R*,2S*)-2-phenylcyclohexyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.810047
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.401547
• LogD (pH = 7.4): 3.4000542
• Log P: 3.4017007
• Molar Refractivity: 88.3972 cm^3
• Polarizability: 33.49268 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: 2.98
• LOG S: -3.91
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4