N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 444469
• Molecular Formular: C23H24N6O
• Molecular Mass: 400.47626
• Monoisotopic Mass: 400.20115942
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)NC(=O)c1nnn(c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H24N6O/c1-3-18(22-24-19-12-11-16(2)14-20(19)25-22)26-23(30)21-15-29(28-27-21)13-7-10-17-8-5-4-6-9-17/h4-12,14-15,18H,3,13H2,1-2H3,(H,24,25)(H,26,30)/b10-7+
• InChIKey: UJHJGMPFBKMTCT-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[1-(5-methyl-1H-benzimidazol-2-yl)propyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.40385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2615833
• LogD (pH = 7.4): 4.499181
• Log P: 4.5033913
• Molar Refractivity: 128.7619 cm^3
• Polarizability: 45.257942 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.82
• LOG S: -6.62
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6