1-benzyl-5-methyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 621041
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)Nc1n(ncc1)C(C(C)C)C
• Canonical SMILES: CC(C(n1nccc1NC(=O)c1nnn(c1C)Cc1ccccc1)C)C
• InChI: InChI=1S/C19H24N6O/c1-13(2)14(3)25-17(10-11-20-25)21-19(26)18-15(4)24(23-22-18)12-16-8-6-5-7-9-16/h5-11,13-14H,12H2,1-4H3,(H,21,26)
• InChIKey: MYWPCKKCFMODHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-5-methyl-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-benzyl-N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-5-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.820594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5999615
• LogD (pH = 7.4): 3.6000123
• Log P: 3.6000288
• Molar Refractivity: 124.5619 cm^3
• Polarizability: 37.938225 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.66
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6