N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 817512
• Molecular Formular: C19H24F3N5O
• Molecular Mass: 395.4219696
• Monoisotopic Mass: 395.19329507
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H24F3N5O/c1-17(2,3)16-23-9-10-12(7-18(4,5)8-13(10)25-16)24-15(28)11-6-14(27-26-11)19(20,21)22/h6,9,12H,7-8H2,1-5H3,(H,24,28)(H,26,27)
• InChIKey: FDKIBTFXDUQDFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.360615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.048425
• LogD (pH = 7.4): 4.005621
• Log P: 4.049415
• Molar Refractivity: 99.5851 cm^3
• Polarizability: 36.463123 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -4.36