N-methyl-1-phenyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 405419
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(C(c1ncncc1)C)C
• Canonical SMILES: CC(N(C(=O)c1nnn(c1)c1ccccc1)C)c1ccncn1
• InChI: InChI=1S/C16H16N6O/c1-12(14-8-9-17-11-18-14)21(2)16(23)15-10-22(20-19-15)13-6-4-3-5-7-13/h3-12H,1-2H3
• InChIKey: MVCQWSSTAGRIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-phenyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-methyl-1-phenyl-N-[1-(pyrimidin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-methyl-1-phenyl-N-[1-(4-pyrimidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8132079
• LogD (pH = 7.4): 1.8132298
• Log P: 1.8132302
• Molar Refractivity: 86.5251 cm^3
• Polarizability: 32.698795 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.41
• LOG S: -2.41
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4