N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(naphthalen-1-yl)prop-2-ynamide

• ChemBase ID: 818553
• Molecular Formular: C17H14N4O
• Molecular Mass: 290.31926
• Monoisotopic Mass: 290.11676109
• SMILES: n1nc([nH]c1CNC(=O)C#Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(NCc1nnc([nH]1)C)C#Cc1cccc2c1cccc2
• InChI: InChI=1S/C17H14N4O/c1-12-19-16(21-20-12)11-18-17(22)10-9-14-7-4-6-13-5-2-3-8-15(13)14/h2-8H,11H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: NGLPMNRFKJCBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(naphthalen-1-yl)prop-2-ynamide
• IUPAC Traditional name: N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(naphthalen-1-yl)prop-2-ynamide
• Synonyms: N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(1-naphthyl)-2-propynamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.325896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3994868
• LogD (pH = 7.4): 1.399735
• Log P: 1.4001967
• Molar Refractivity: 83.1687 cm^3
• Polarizability: 32.59679 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.37
• LOG S: -4.83
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4