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

• ChemBase ID: 486802
• Molecular Formular: C13H14Cl2N4O
• Molecular Mass: 313.18246
• Monoisotopic Mass: 312.05446645
• SMILES: n1nccn1CCCNC(=O)c1cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)NCCCn1ccnn1
• InChI: InChI=1S/C13H14Cl2N4O/c1-9-11(14)7-10(8-12(9)15)13(20)16-3-2-5-19-6-4-17-18-19/h4,6-8H,2-3,5H2,1H3,(H,16,20)
• InChIKey: HPVFVQNGMIRIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6777298
• LogD (pH = 7.4): 2.6777377
• Log P: 2.6777377
• Molar Refractivity: 90.8987 cm^3
• Polarizability: 29.810352 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.0
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5