N-[(2-methyloxolan-2-yl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 623354
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCC1(OCCC1)C
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCC1(C)CCCO1
• InChI: InChI=1S/C17H22N4O2/c1-17(9-5-11-23-17)13-18-16(22)15-12-21(20-19-15)10-8-14-6-3-2-4-7-14/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,18,22)
• InChIKey: KUFWBRUNZIPXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyloxolan-2-yl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(2-methyloxolan-2-yl)methyl]-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(2-methyltetrahydro-2-furanyl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.694773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1926963
• LogD (pH = 7.4): 2.1926773
• Log P: 2.1926968
• Molar Refractivity: 99.182 cm^3
• Polarizability: 33.24939 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.34
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6