5,6-dimethyl-1-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 686147
• Molecular Formular: C16H14N6
• Molecular Mass: 290.32256
• Monoisotopic Mass: 290.12799448
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)c1cnc(n2cnnc2)cc1
• Canonical SMILES: Cc1cc2ncn(c2cc1C)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C16H14N6/c1-11-5-14-15(6-12(11)2)22(8-18-14)13-3-4-16(17-7-13)21-9-19-20-10-21/h3-10H,1-2H3
• InChIKey: AUTQGHXQPAACQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-dimethyl-1-[6-(1,2,4-triazol-4-yl)pyridin-3-yl]-1,3-benzodiazole
• Synonyms: 5,6-dimethyl-1-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9060163
• LogD (pH = 7.4): 2.3354976
• Log P: 2.3474793
• Molar Refractivity: 106.3657 cm^3
• Polarizability: 33.093006 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.58
• LOG S: -2.67
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 2