N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 362930
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCc1nc2c([nH]1)cc(c(c2)C)C
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C22H22N6O/c1-15-11-18-19(12-16(15)2)25-21(24-18)13-23-22(29)20-14-28(27-26-20)10-6-9-17-7-4-3-5-8-17/h3-9,11-12,14H,10,13H2,1-2H3,(H,23,29)(H,24,25)/b9-6+
• InChIKey: CPVRUXOEHDVOAQ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.464698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5467353
• LogD (pH = 7.4): 3.9175286
• Log P: 3.9255261
• Molar Refractivity: 124.7852 cm^3
• Polarizability: 43.33374 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.43
• LOG S: -6.63
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6