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

• ChemBase ID: 718576
• Molecular Formular: C15H18ClN5O2
• Molecular Mass: 335.78872
• Monoisotopic Mass: 335.11490252
• SMILES: c1(n(cnn1)CCC)CNC(=O)c1c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C15H18ClN5O2/c1-3-6-21-9-18-20-14(21)8-17-15(23)12-7-11(19-10(2)22)4-5-13(12)16/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,23)(H,19,22)
• InChIKey: WBCXMLAVRBJFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.093207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71092296
• LogD (pH = 7.4): 0.71103925
• Log P: 0.7110415
• Molar Refractivity: 90.9808 cm^3
• Polarizability: 32.82017 Å^3
• Polar Surface Area: 88.91 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: -0.14
• LOG S: -2.84
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6