N-(6-hydroxy-6-methylheptan-2-yl)-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 758976
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NC(CCCC(O)(C)C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1cccc2c1cccc2)CCCC(O)(C)C
• InChI: InChI=1S/C22H28N4O2/c1-16(8-7-13-22(2,3)28)23-21(27)20-15-26(25-24-20)14-18-11-6-10-17-9-4-5-12-19(17)18/h4-6,9-12,15-16,28H,7-8,13-14H2,1-3H3,(H,23,27)
• InChIKey: AWMYGICVNBIOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-hydroxy-6-methylheptan-2-yl)-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(6-hydroxy-6-methylheptan-2-yl)-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(5-hydroxy-1,5-dimethylhexyl)-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.837323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.639862
• LogD (pH = 7.4): 3.6398482
• Log P: 3.6398623
• Molar Refractivity: 121.8634 cm^3
• Polarizability: 43.313812 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.81
• LOG S: -5.78
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 8