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

• ChemBase ID: 548583
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: c1(ncn[nH]1)C(=O)NCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(c1ncn[nH]1)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C13H14N6O/c1-7-3-4-9-11(8(7)2)18-10(17-9)5-14-13(20)12-15-6-16-19-12/h3-4,6H,5H2,1-2H3,(H,14,20)(H,17,18)(H,15,16,19)
• InChIKey: QAMBWGWYCLKQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.3367076
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.62913555
• LogD (pH = 7.4): 0.0506034
• Log P: 0.74065
• Molar Refractivity: 75.3043 cm^3
• Polarizability: 28.381262 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.01
• LOG S: -2.03
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 3