2-[1-(4-chloro-2-methylphenyl)-5-(1-methoxypropyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 377126
• Molecular Formular: C15H19ClN4O2
• Molecular Mass: 322.78996
• Monoisotopic Mass: 322.11965355
• SMILES: n1(c(nc(n1)CC(=O)N)C(OC)CC)c1c(cc(cc1)Cl)C
• Canonical SMILES: CCC(c1nc(nn1c1ccc(cc1C)Cl)CC(=O)N)OC
• InChI: InChI=1S/C15H19ClN4O2/c1-4-12(22-3)15-18-14(8-13(17)21)19-20(15)11-6-5-10(16)7-9(11)2/h5-7,12H,4,8H2,1-3H3,(H2,17,21)
• InChIKey: AWZHMXWXHKAZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-chloro-2-methylphenyl)-5-(1-methoxypropyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(4-chloro-2-methylphenyl)-5-(1-methoxypropyl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(4-chloro-2-methylphenyl)-5-(1-methoxypropyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.193388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9374087
• LogD (pH = 7.4): 2.937411
• Log P: 2.937411
• Molar Refractivity: 86.1425 cm^3
• Polarizability: 33.111523 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.52
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6