N-[(1R,2S)-2-phenylcyclohexyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 742944
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: C(=O)(N[C@H]1[C@H](c2ccccc2)CCCC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C23H25N3O/c27-23(20-11-6-8-18(16-20)17-26-15-7-14-24-26)25-22-13-5-4-12-21(22)19-9-2-1-3-10-19/h1-3,6-11,14-16,21-22H,4-5,12-13,17H2,(H,25,27)/t21-,22+/m0/s1
• InChIKey: SDEXVVJJSXYMOL-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-phenylcyclohexyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(1R,2S)-2-phenylcyclohexyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[(1R*,2S*)-2-phenylcyclohexyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.007941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.497819
• LogD (pH = 7.4): 4.497941
• Log P: 4.4979424
• Molar Refractivity: 119.1299 cm^3
• Polarizability: 41.248386 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.98
• LOG S: -5.22
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5