N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 843368
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: n1c2c([nH]c1CCCNC(=O)c1ccc(n3cnnc3)cc1)ccc(c2C)C
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H22N6O/c1-14-5-10-18-20(15(14)2)26-19(25-18)4-3-11-22-21(28)16-6-8-17(9-7-16)27-12-23-24-13-27/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,28)(H,25,26)
• InChIKey: NQPHTUATOIJDEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.609423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8225987
• LogD (pH = 7.4): 2.464369
• Log P: 2.4866896
• Molar Refractivity: 120.5846 cm^3
• Polarizability: 42.33488 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: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.78
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6