4-{[bis(prop-2-en-1-yl)amino]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 765578
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(ncn(n1)C)NC(=O)c1ccc(CN(CC=C)CC=C)cc1
• Canonical SMILES: C=CCN(Cc1ccc(cc1)C(=O)Nc1ncn(n1)C)CC=C
• InChI: InChI=1S/C17H21N5O/c1-4-10-22(11-5-2)12-14-6-8-15(9-7-14)16(23)19-17-18-13-21(3)20-17/h4-9,13H,1-2,10-12H2,3H3,(H,19,20,23)
• InChIKey: PYDUKNQDAKRUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[bis(prop-2-en-1-yl)amino]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: 4-{[bis(prop-2-en-1-yl)amino]methyl}-N-(1-methyl-1,2,4-triazol-3-yl)benzamide
• Synonyms: 4-[(diallylamino)methyl]-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.59
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.54358953
• LogD (pH = 7.4): 2.2888803
• Log P: 2.8891535
• Molar Refractivity: 106.4831 cm^3
• Polarizability: 34.557957 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 10.930184
• H Acceptors: 4