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

• ChemBase ID: 750227
• Molecular Formular: C17H18N8O
• Molecular Mass: 350.37782
• Monoisotopic Mass: 350.16035724
• SMILES: c1(c2nn(CC(=O)Nc3nn(nc3)CC)cc2)nc2c(n1C)cccc2
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ccc(n1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H18N8O/c1-3-25-18-10-15(22-25)20-16(26)11-24-9-8-13(21-24)17-19-12-6-4-5-7-14(12)23(17)2/h4-10H,3,11H2,1-2H3,(H,20,22,26)
• InChIKey: YKOITQYWAHNHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9270327
• LogD (pH = 7.4): 1.9370852
• Log P: 1.9373714
• Molar Refractivity: 130.7542 cm^3
• Polarizability: 37.49069 Å^3
• Polar Surface Area: 95.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -3.38
• Polar Surface Area: 95.45 Å^2
• Rotatable Bonds: 5