2-{5-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-1-benzyl-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase ID: 770058
• Molecular Formular: C16H14F3N7O
• Molecular Mass: 377.3238696
• Monoisotopic Mass: 377.12119276
• SMILES: c1(n(nc(n1)CC(=O)N)Cc1ccccc1)c1c(C(F)(F)F)nc(nc1)N
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cnc(nc1C(F)(F)F)N)Cc1ccccc1
• InChI: InChI=1S/C16H14F3N7O/c17-16(18,19)13-10(7-22-15(21)24-13)14-23-12(6-11(20)27)25-26(14)8-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H2,20,27)(H2,21,22,24)
• InChIKey: AOCHHTDNFGYOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-1-benzyl-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC Traditional name: 2-{5-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-1-benzyl-1,2,4-triazol-3-yl}acetamide
• Synonyms: 2-{5-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-1-benzyl-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037798
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1409507
• LogD (pH = 7.4): 2.1410396
• Log P: 2.1410408
• Molar Refractivity: 113.5528 cm^3
• Polarizability: 33.325897 Å^3
• Polar Surface Area: 125.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -3.46
• Polar Surface Area: 125.6 Å^2
• Rotatable Bonds: 6