4-(3-cyclohexylpyrrolidine-1-carbonyl)-1-(2-phenylethyl)-1H-1,2,3-triazole

• ChemBase ID: 580950
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CC(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C21H28N4O/c26-21(24-13-12-19(15-24)18-9-5-2-6-10-18)20-16-25(23-22-20)14-11-17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19H,2,5-6,9-15H2
• InChIKey: NVWWZCJYWAPXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-cyclohexylpyrrolidine-1-carbonyl)-1-(2-phenylethyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(3-cyclohexylpyrrolidine-1-carbonyl)-1-(2-phenylethyl)-1,2,3-triazole
• Synonyms: 4-[(3-cyclohexyl-1-pyrrolidinyl)carbonyl]-1-(2-phenylethyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.67
• LOG S: -5.9
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 114.3488 cm^3
• Polarizability: 39.17906 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0895452
• LogD (pH = 7.4): 4.0895452
• Log P: 4.0895452