1-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 361475
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCC1CCCO1
• InChI: InChI=1S/C16H20N4O2/c1-12-5-2-3-6-13(12)10-20-11-15(18-19-20)16(21)17-9-14-7-4-8-22-14/h2-3,5-6,11,14H,4,7-10H2,1H3,(H,17,21)
• InChIKey: CQESNQTYNIGFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-methylbenzyl)-N-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.689438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.13688
• LogD (pH = 7.4): 2.1368606
• Log P: 2.1368802
• Molar Refractivity: 94.83 cm^3
• Polarizability: 31.411589 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -1.82
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5