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

• ChemBase ID: 448954
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)NC(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C22H24N6O/c1-3-17(21-23-18-10-9-15(2)13-19(18)24-21)25-22(29)20-14-28(27-26-20)12-11-16-7-5-4-6-8-16/h4-10,13-14,17H,3,11-12H2,1-2H3,(H,23,24)(H,25,29)
• InChIKey: LYOPHABOAUUBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.407238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9403288
• LogD (pH = 7.4): 4.1779265
• Log P: 4.182137
• Molar Refractivity: 123.1983 cm^3
• Polarizability: 43.419373 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: 3.54
• LOG S: -6.21
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6