(1s,4s)-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-hydroxy-N-methylcyclohexane-1-carboxamide

• ChemBase ID: 726747
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)[C@@H]2CC[C@@H](CC2)O)C)ccc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-11-15(2)23(21-14)18-6-4-5-16(12-18)13-22(3)20(25)17-7-9-19(24)10-8-17/h4-6,11-12,17,19,24H,7-10,13H2,1-3H3/t17-,19+
• InChIKey: RBQVLVOZNRCUIF-IZAXUBKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-hydroxy-N-methylcyclohexane-1-carboxamide
• IUPAC Traditional name: (1s,4s)-N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-hydroxy-N-methylcyclohexane-1-carboxamide
• Synonyms: cis-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-hydroxy-N-methylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.15645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.283756
• LogD (pH = 7.4): 2.285054
• Log P: 2.2850707
• Molar Refractivity: 99.8465 cm^3
• Polarizability: 38.59898 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.57
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4