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

• ChemBase ID: 435362
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(ncn(n1)CCC)NC(=O)c1cc(CN(CC=C)C)ccc1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)c1cccc(c1)CN(CC=C)C
• InChI: InChI=1S/C17H23N5O/c1-4-9-21(3)12-14-7-6-8-15(11-14)16(23)19-17-18-13-22(20-17)10-5-2/h4,6-8,11,13H,1,5,9-10,12H2,2-3H3,(H,19,20,23)
• InChIKey: ZWGRSNBGWQKQPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.903924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67679787
• LogD (pH = 7.4): 2.424854
• Log P: 3.037234
• Molar Refractivity: 106.593 cm^3
• Polarizability: 34.798756 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.53
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8