N-{2-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase ID: 640594
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1(nc(nc1CCNC(=O)C)C(C)C)c1c(cncc1)C
• Canonical SMILES: CC(=O)NCCc1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C15H21N5O/c1-10(2)15-18-14(6-8-17-12(4)21)20(19-15)13-5-7-16-9-11(13)3/h5,7,9-10H,6,8H2,1-4H3,(H,17,21)
• InChIKey: JKKSFCHJJZZTEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.432861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66187686
• LogD (pH = 7.4): 1.2077483
• Log P: 1.6550404
• Molar Refractivity: 82.2475 cm^3
• Polarizability: 31.404516 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -1.85
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5