N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{4-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 428919
• Molecular Formular: C15H14N10O
• Molecular Mass: 350.33806
• Monoisotopic Mass: 350.13520512
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c1)c1cnc(n2cnnc2)cc1
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C15H14N10O/c1-23-19-6-13(22-23)21-15(26)8-25-7-12(5-20-25)11-2-3-14(16-4-11)24-9-17-18-10-24/h2-7,9-10H,8H2,1H3,(H,21,22,26)
• InChIKey: AZZRPBIKDUYNHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{4-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2-methyl-1,2,3-triazol-4-yl)-2-{4-[6-(1,2,4-triazol-4-yl)pyridin-3-yl]pyrazol-1-yl}acetamide
• Synonyms: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{4-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827722
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.51584995
• LogD (pH = 7.4): -0.51345485
• Log P: -0.5132682
• Molar Refractivity: 128.9262 cm^3
• Polarizability: 34.92777 Å^3
• Polar Surface Area: 121.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.41
• LOG S: -1.86
• Polar Surface Area: 121.23 Å^2
• Rotatable Bonds: 5