N-[(1R,2S)-2-phenylcyclohexyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 747518
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C24H28N4O/c29-24(25-22-16-8-7-15-21(22)20-13-5-2-6-14-20)23-18-28(27-26-23)17-9-12-19-10-3-1-4-11-19/h1-6,10-11,13-14,18,21-22H,7-9,12,15-17H2,(H,25,29)/t21-,22+/m0/s1
• InChIKey: NELPNLQHTGFUAV-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-phenylcyclohexyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(1R,2S)-2-phenylcyclohexyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(1R*,2S*)-2-phenylcyclohexyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.835446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.236147
• LogD (pH = 7.4): 5.236133
• Log P: 5.236147
• Molar Refractivity: 126.4709 cm^3
• Polarizability: 43.983852 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.78
• LOG S: -7.08
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7