1-(cyclohexylmethyl)-N-(2,2-diphenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 670659
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c29-24(23-18-28(27-26-23)17-19-10-4-1-5-11-19)25-16-22(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h2-3,6-9,12-15,18-19,22H,1,4-5,10-11,16-17H2,(H,25,29)
• InChIKey: LSYOJRSVBRPRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-(2,2-diphenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-(2,2-diphenylethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-(2,2-diphenylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -6.71
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 4.9

JChem

• Molar Refractivity: 126.6007 cm^3
• Polarizability: 44.05859 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 11.719733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1065907
• LogD (pH = 7.4): 5.1065726
• Log P: 5.106591