N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 391670
• Molecular Formular: C23H21N5O
• Molecular Mass: 383.44574
• Monoisotopic Mass: 383.17461032
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N(Cc1cnccc1)CCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N(Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C23H21N5O/c29-23(21-11-5-4-10-20(21)22-25-17-26-27-22)28(16-19-9-6-13-24-15-19)14-12-18-7-2-1-3-8-18/h1-11,13,15,17H,12,14,16H2,(H,25,26,27)
• InChIKey: MDJQAEAQABLRMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.822967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6310372
• LogD (pH = 7.4): 3.6872942
• Log P: 3.7041066
• Molar Refractivity: 125.0257 cm^3
• Polarizability: 43.186977 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -2.3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7