3,5-dichloro-4-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzamide

• ChemBase ID: 333776
• Molecular Formular: C13H14Cl2N4O
• Molecular Mass: 313.18246
• Monoisotopic Mass: 312.05446645
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1ncnc1)NC(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C13H14Cl2N4O/c1-8(5-19-7-16-6-17-19)18-13(20)10-3-11(14)9(2)12(15)4-10/h3-4,6-8H,5H2,1-2H3,(H,18,20)
• InChIKey: BODOIZBIWVJFSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 3,5-dichloro-4-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
• Synonyms: 3,5-dichloro-4-methyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.545355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.728471
• LogD (pH = 7.4): 2.7287061
• Log P: 2.7287092
• Molar Refractivity: 91.2692 cm^3
• Polarizability: 29.80577 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -3.7
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4