2-[(prop-2-en-1-yl)amino]-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}benzamide

• ChemBase ID: 696952
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: C(=O)(c1c(NCC=C)cccc1)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C20H21N5O/c1-3-12-22-19-7-5-4-6-18(19)20(26)24-15(2)16-8-10-17(11-9-16)25-14-21-13-23-25/h3-11,13-15,22H,1,12H2,2H3,(H,24,26)
• InChIKey: UUBHAHZWRZXKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(prop-2-en-1-yl)amino]-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}benzamide
• IUPAC Traditional name: 2-(prop-2-en-1-ylamino)-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}benzamide
• Synonyms: 2-(allylamino)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4629755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4412763
• LogD (pH = 7.4): 3.4419289
• Log P: 3.4419372
• Molar Refractivity: 105.9568 cm^3
• Polarizability: 39.05556 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.71
• LOG S: -4.9
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7