1-(2-{[(2E)-3-(furan-2-yl)prop-2-en-1-yl]amino}ethyl)-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 628532
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(nnn(c1)CCNC/C=C/c1occc1)C(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNC/C=C/c1ccco1)Nc1ccccc1C
• InChI: InChI=1S/C19H21N5O2/c1-15-6-2-3-9-17(15)21-19(25)18-14-24(23-22-18)12-11-20-10-4-7-16-8-5-13-26-16/h2-9,13-14,20H,10-12H2,1H3,(H,21,25)/b7-4+
• InChIKey: DJRSAYRZTIEJFL-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2E)-3-(furan-2-yl)prop-2-en-1-yl]amino}ethyl)-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-{[(2E)-3-(furan-2-yl)prop-2-en-1-yl]amino}ethyl)-N-(2-methylphenyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-{[(2E)-3-(2-furyl)-2-propen-1-yl]amino}ethyl)-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.019365445
• LogD (pH = 7.4): 1.514062
• Log P: 3.0416186
• Molar Refractivity: 113.5676 cm^3
• Polarizability: 37.596027 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.43
• LOG S: -4.21
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 8