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

• ChemBase ID: 783253
• Molecular Formular: C19H20N8O
• Molecular Mass: 376.4151
• Monoisotopic Mass: 376.1760073
• SMILES: n1(nc(cn1)NC(=O)Cn1ncc(c1)c1cc(n2nccc2)ccc1)C(C)C
• Canonical SMILES: O=C(Nc1cnn(n1)C(C)C)Cn1ncc(c1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H20N8O/c1-14(2)27-22-11-18(24-27)23-19(28)13-25-12-16(10-21-25)15-5-3-6-17(9-15)26-8-4-7-20-26/h3-12,14H,13H2,1-2H3,(H,23,24,28)
• InChIKey: OXNIMOHOOTUVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.825824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1663303
• LogD (pH = 7.4): 2.1662793
• Log P: 2.1664355
• Molar Refractivity: 130.1341 cm^3
• Polarizability: 40.998497 Å^3
• Polar Surface Area: 95.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -3.95
• Polar Surface Area: 95.45 Å^2
• Rotatable Bonds: 6