3-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-(2-methyl-2H-1,2,3-triazol-4-yl)propanamide

• ChemBase ID: 428664
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)Nc1nn(nc1)C
• Canonical SMILES: O=C(Nc1cnn(n1)C)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C14H16N6O/c1-10-16-11-5-3-4-6-12(11)20(10)8-7-14(21)17-13-9-15-19(2)18-13/h3-6,9H,7-8H2,1-2H3,(H,17,18,21)
• InChIKey: HZXMXJCIZVAMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-(2-methyl-2H-1,2,3-triazol-4-yl)propanamide
• IUPAC Traditional name: N-(2-methyl-1,2,3-triazol-4-yl)-3-(2-methyl-1,3-benzodiazol-1-yl)propanamide
• Synonyms: 3-(2-methyl-1H-benzimidazol-1-yl)-N-(2-methyl-2H-1,2,3-triazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.061425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42071384
• LogD (pH = 7.4): 1.0784215
• Log P: 1.1021602
• Molar Refractivity: 91.5127 cm^3
• Polarizability: 30.404701 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.25
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4