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

• ChemBase ID: 367029
• Molecular Formular: C17H17F3N6O
• Molecular Mass: 378.3516896
• Monoisotopic Mass: 378.14159385
• SMILES: n1(nc(cn1)NC(=O)Cn1nc(cc1)c1c(C(F)(F)F)cccc1)C(C)C
• Canonical SMILES: O=C(Nc1cnn(n1)C(C)C)Cn1ccc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H17F3N6O/c1-11(2)26-21-9-15(24-26)22-16(27)10-25-8-7-14(23-25)12-5-3-4-6-13(12)17(18,19)20/h3-9,11H,10H2,1-2H3,(H,22,24,27)
• InChIKey: INLCFJXGBMYLRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.825824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3442554
• LogD (pH = 7.4): 3.34416
• Log P: 3.3443158
• Molar Refractivity: 117.3741 cm^3
• Polarizability: 35.008312 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -4.81
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5