N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[3-(1-methyl-1H-1,2,4-triazol-5-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 353618
• Molecular Formular: C12H15N9O
• Molecular Mass: 301.3072
• Monoisotopic Mass: 301.13995615
• SMILES: c1(c2ncnn2C)nn(CC(=O)Nc2nn(nc2)CC)cc1
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ccc(n1)c1ncnn1C
• InChI: InChI=1S/C12H15N9O/c1-3-21-14-6-10(18-21)16-11(22)7-20-5-4-9(17-20)12-13-8-15-19(12)2/h4-6,8H,3,7H2,1-2H3,(H,16,18,22)
• InChIKey: MOAXVSDYTZFTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[3-(1-methyl-1H-1,2,4-triazol-5-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2-ethyl-1,2,3-triazol-4-yl)-2-[3-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[3-(1-methyl-1H-1,2,4-triazol-5-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826774
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.16876464
• LogD (pH = 7.4): 0.16862293
• Log P: 0.1687775
• Molar Refractivity: 125.0245 cm^3
• Polarizability: 29.200226 Å^3
• Polar Surface Area: 108.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.06
• LOG S: -2.76
• Polar Surface Area: 108.34 Å^2
• Rotatable Bonds: 5