5-methyl-2-(propylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase ID: 383354
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c1(C(=O)NC(c2ncn[nH]2)C)c(ccc(c1)C)NCCC
• Canonical SMILES: CCCNc1ccc(cc1C(=O)NC(c1ncn[nH]1)C)C
• InChI: InChI=1S/C15H21N5O/c1-4-7-16-13-6-5-10(2)8-12(13)15(21)19-11(3)14-17-9-18-20-14/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,19,21)(H,17,18,20)
• InChIKey: AVMHKWZBTYMAJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223405
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5417225
• LogD (pH = 7.4): 2.487929
• Log P: 2.5471601
• Molar Refractivity: 85.8357 cm^3
• Polarizability: 30.797112 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.52
• LOG S: -3.45
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6