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

• ChemBase ID: 615518
• Molecular Formular: C16H16N10O
• Molecular Mass: 364.36464
• Monoisotopic Mass: 364.15085518
• SMILES: n1c(cnn1CC)NC(=O)Cn1ncc(c1)c1cc(n2nccc2)ncn1
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc(c1)c1ncnc(c1)n1cccn1
• InChI: InChI=1S/C16H16N10O/c1-2-26-21-8-14(23-26)22-16(27)10-24-9-12(7-20-24)13-6-15(18-11-17-13)25-5-3-4-19-25/h3-9,11H,2,10H2,1H3,(H,22,23,27)
• InChIKey: MIETYKWSDMYTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826774
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.80515796
• LogD (pH = 7.4): 0.8064845
• Log P: 0.80665785
• Molar Refractivity: 122.3211 cm^3
• Polarizability: 36.75235 Å^3
• Polar Surface Area: 121.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.79
• LOG S: -2.53
• Polar Surface Area: 121.23 Å^2
• Rotatable Bonds: 6