4-[1-(2-hydroxybutyl)-5-(2-methoxypropan-2-yl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase ID: 861374
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CC(O)CC)C(OC)(C)C
• Canonical SMILES: CCC(Cn1nc(nc1C(OC)(C)C)c1ccc(cc1)C(=O)N)O
• InChI: InChI=1S/C17H24N4O3/c1-5-13(22)10-21-16(17(2,3)24-4)19-15(20-21)12-8-6-11(7-9-12)14(18)23/h6-9,13,22H,5,10H2,1-4H3,(H2,18,23)
• InChIKey: BNCQRDVTXVGUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-hydroxybutyl)-5-(2-methoxypropan-2-yl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC Traditional name: 4-[1-(2-hydroxybutyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]benzamide
• Synonyms: 4-[1-(2-hydroxybutyl)-5-(1-methoxy-1-methylethyl)-1H-1,2,4-triazol-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.844767
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7897955
• LogD (pH = 7.4): 1.7897979
• Log P: 1.789798
• Molar Refractivity: 113.9614 cm^3
• Polarizability: 35.333652 Å^3
• Polar Surface Area: 103.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.57
• LOG S: -2.96
• Polar Surface Area: 103.26 Å^2
• Rotatable Bonds: 7