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

• ChemBase ID: 323875
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1(c(nc(n1)CC(=O)N)CCC1N(C)CCCC1)c1c(C)cccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCC1CCCCN1C)c1ccccc1C
• InChI: InChI=1S/C19H27N5O/c1-14-7-3-4-9-16(14)24-19(21-18(22-24)13-17(20)25)11-10-15-8-5-6-12-23(15)2/h3-4,7,9,15H,5-6,8,10-13H2,1-2H3,(H2,20,25)
• InChIKey: LFINGNQZUZJFKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylphenyl)-5-[2-(1-methylpiperidin-2-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2-methylphenyl)-5-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-{1-(2-methylphenyl)-5-[2-(1-methylpiperidin-2-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.855797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5321468
• LogD (pH = 7.4): 1.0754362
• Log P: 2.7965543
• Molar Refractivity: 100.562 cm^3
• Polarizability: 38.627563 Å^3
• Polar Surface Area: 77.04 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: 2.34
• LOG S: -3.69
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6