N-{2-[3-cyclopropyl-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylbenzamide

• ChemBase ID: 407635
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1c(nn(c1CCNC(=O)c1ccc(cc1)C)CC(O)CC)C1CC1
• Canonical SMILES: CCC(Cn1nc(nc1CCNC(=O)c1ccc(cc1)C)C1CC1)O
• InChI: InChI=1S/C19H26N4O2/c1-3-16(24)12-23-17(21-18(22-23)14-8-9-14)10-11-20-19(25)15-6-4-13(2)5-7-15/h4-7,14,16,24H,3,8-12H2,1-2H3,(H,20,25)
• InChIKey: ZLSJXYSRJCOXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-cyclopropyl-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylbenzamide
• IUPAC Traditional name: N-{2-[5-cyclopropyl-2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl}-4-methylbenzamide
• Synonyms: N-{2-[3-cyclopropyl-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7081327
• LogD (pH = 7.4): 2.7081847
• Log P: 2.7081854
• Molar Refractivity: 109.0495 cm^3
• Polarizability: 36.75716 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.79
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 8