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

• ChemBase ID: 532787
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1cnn(c1)CC(NC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CC(NC(=O)c1cccc(c1)CCC(O)(C)C)Cn1cncn1
• InChI: InChI=1S/C17H24N4O2/c1-13(10-21-12-18-11-19-21)20-16(22)15-6-4-5-14(9-15)7-8-17(2,3)23/h4-6,9,11-13,23H,7-8,10H2,1-3H3,(H,20,22)
• InChIKey: OGOVNERFTGSOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6699921
• LogD (pH = 7.4): 1.6702273
• Log P: 1.6702303
• Molar Refractivity: 101.8473 cm^3
• Polarizability: 33.961876 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.19
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7