N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-[4-(6-methoxypyridazin-3-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 676586
• Molecular Formular: C14H16N8O2
• Molecular Mass: 328.32924
• Monoisotopic Mass: 328.13962179
• SMILES: c1(nnn(c1)CC)NC(=O)Cn1ncc(c1)c1nnc(cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1cnn(c1)CC(=O)Nc1nnn(c1)CC
• InChI: InChI=1S/C14H16N8O2/c1-3-21-8-12(18-20-21)16-13(23)9-22-7-10(6-15-22)11-4-5-14(24-2)19-17-11/h4-8H,3,9H2,1-2H3,(H,16,23)
• InChIKey: JGWYTQYVIITQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-[4-(6-methoxypyridazin-3-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(1-ethyl-1,2,3-triazol-4-yl)-2-[4-(6-methoxypyridazin-3-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-[4-(6-methoxypyridazin-3-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.57
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1
• Log P: -0.39

JChem

• Molar Refractivity: 110.8931 cm^3
• Polarizability: 32.896027 Å^3
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.843523
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5840311
• LogD (pH = 7.4): 0.5839114
• Log P: 0.5840604