2-[4-(2-aminophenyl)-1H-pyrazol-1-yl]-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]acetamide

• ChemBase ID: 688257
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: n1nc(cn1C(C)C)NC(=O)Cn1ncc(c1)c1c(N)cccc1
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)Cn1ncc(c1)c1ccccc1N
• InChI: InChI=1S/C16H19N7O/c1-11(2)23-9-15(20-21-23)19-16(24)10-22-8-12(7-18-22)13-5-3-4-6-14(13)17/h3-9,11H,10,17H2,1-2H3,(H,19,24)
• InChIKey: MNLHVBNWZMHCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminophenyl)-1H-pyrazol-1-yl]-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]acetamide
• IUPAC Traditional name: 2-[4-(2-aminophenyl)pyrazol-1-yl]-N-(1-isopropyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[4-(2-aminophenyl)-1H-pyrazol-1-yl]-N-(1-isopropyl-1H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.842368
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5437729
• LogD (pH = 7.4): 1.5463316
• Log P: 1.5465152
• Molar Refractivity: 115.9012 cm^3
• Polarizability: 35.076683 Å^3
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -2.04
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 5