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

• ChemBase ID: 673720
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(n(cnn1)C)C(NC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC(c1nncn1C)C
• InChI: InChI=1S/C17H24N4O2/c1-12(15-20-18-11-21(15)4)19-16(22)14-7-5-6-13(10-14)8-9-17(2,3)23/h5-7,10-12,23H,8-9H2,1-4H3,(H,19,22)
• InChIKey: BDUIYSJEHDKROR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.818287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2216338
• LogD (pH = 7.4): 1.2217506
• Log P: 1.2217522
• Molar Refractivity: 91.7632 cm^3
• Polarizability: 33.889797 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.26
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6