4-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase ID: 402110
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C17H24N4O3/c1-17(2,24)10-8-12-4-6-13(7-5-12)15(22)18-11-9-14-19-20-16(23)21(14)3/h4-7,24H,8-11H2,1-3H3,(H,18,22)(H,20,23)
• InChIKey: RTZUFCTXDWKKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971541
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3127396
• LogD (pH = 7.4): 1.3116777
• Log P: 1.3127534
• Molar Refractivity: 91.4646 cm^3
• Polarizability: 34.49524 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.47
• LOG S: -2.53
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 7