N-benzyl-N-(cyclobutylmethyl)-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 673813
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(Cc1ccccc1)CC1CCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N(Cc1ccccc1)CC1CCC1
• InChI: InChI=1S/C21H28N4O/c26-21(20-16-25(23-22-20)19-12-5-2-6-13-19)24(15-18-10-7-11-18)14-17-8-3-1-4-9-17/h1,3-4,8-9,16,18-19H,2,5-7,10-15H2
• InChIKey: UDBXOXCQLMRIAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-(cyclobutylmethyl)-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-N-(cyclobutylmethyl)-1-cyclohexyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-benzyl-N-(cyclobutylmethyl)-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4529624
• LogD (pH = 7.4): 4.4529624
• Log P: 4.4529624
• Molar Refractivity: 113.988 cm^3
• Polarizability: 39.25372 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.14
• LOG S: -5.09
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6