N-(2-fluoro-5-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})carbamoyl]amino}phenyl)acetamide

• ChemBase ID: 319712
• Molecular Formular: C16H21FN6O2
• Molecular Mass: 348.3753432
• Monoisotopic Mass: 348.17100216
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)Nc1cc(NC(=O)C)c(cc1)F)C
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C16H21FN6O2/c1-10(2)23-9-18-21-15(23)8-22(4)16(25)20-12-5-6-13(17)14(7-12)19-11(3)24/h5-7,9-10H,8H2,1-4H3,(H,19,24)(H,20,25)
• InChIKey: LRPIQOQKHYPQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-5-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})carbamoyl]amino}phenyl)acetamide
• IUPAC Traditional name: N-[2-fluoro-5-({[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)carbamoyl}amino)phenyl]acetamide
• Synonyms: N-[2-fluoro-5-({[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]carbonyl}amino)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.914751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42083964
• LogD (pH = 7.4): 0.420938
• Log P: 0.42095202
• Molar Refractivity: 95.6452 cm^3
• Polarizability: 33.806976 Å^3
• Polar Surface Area: 92.15 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: 0.51
• LOG S: -2.18
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5