3-butanamido-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase ID: 556903
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n1(c(nnc1)CNC(=O)c1cc(NC(=O)CCC)ccc1)CCc1ccccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-2-7-21(28)25-19-11-6-10-18(14-19)22(29)23-15-20-26-24-16-27(20)13-12-17-8-4-3-5-9-17/h3-6,8-11,14,16H,2,7,12-13,15H2,1H3,(H,23,29)(H,25,28)
• InChIKey: WPGMXEZAWBVVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-butanamido-N-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}benzamide
• Synonyms: 3-(butyrylamino)-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.74413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3857872
• LogD (pH = 7.4): 2.3859036
• Log P: 2.3859053
• Molar Refractivity: 115.4989 cm^3
• Polarizability: 42.21283 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.7
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 9