1-(methoxymethyl)-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carboxamide

• ChemBase ID: 681049
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: [nH]1c(nnc1CNC(=O)C1(COC)CCC1)c1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-22-11-16(8-5-9-16)15(21)17-10-13-18-14(20-19-13)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,17,21)(H,18,19,20)
• InChIKey: NYKHDOOUQJXPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(methoxymethyl)-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carboxamide
• Synonyms: 1-(methoxymethyl)-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.204173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0794092
• LogD (pH = 7.4): 1.0736767
• Log P: 1.0796105
• Molar Refractivity: 94.6019 cm^3
• Polarizability: 32.43577 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.19
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6