3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(3-chlorophenyl)methyl]-N-propylpropanamide

• ChemBase ID: 601364
• Molecular Formular: C15H20ClN5O
• Molecular Mass: 321.8052
• Monoisotopic Mass: 321.13563797
• SMILES: n1c([nH]nc1CCC(=O)N(Cc1cc(Cl)ccc1)CCC)N
• Canonical SMILES: CCCN(C(=O)CCc1n[nH]c(n1)N)Cc1cccc(c1)Cl
• InChI: InChI=1S/C15H20ClN5O/c1-2-8-21(10-11-4-3-5-12(16)9-11)14(22)7-6-13-18-15(17)20-19-13/h3-5,9H,2,6-8,10H2,1H3,(H3,17,18,19,20)
• InChIKey: KXDXJVQXOOMHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(3-chlorophenyl)methyl]-N-propylpropanamide
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(3-chlorophenyl)methyl]-N-propylpropanamide
• Synonyms: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-(3-chlorobenzyl)-N-propylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6321015
• LogD (pH = 7.4): 2.6281562
• Log P: 2.6641939
• Molar Refractivity: 88.9165 cm^3
• Polarizability: 32.971466 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -3.23
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 7