3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea

• ChemBase ID: 639472
• Molecular Formular: C18H22FN7O
• Molecular Mass: 371.4119832
• Monoisotopic Mass: 371.18698658
• SMILES: c1([nH]c(nn1)NC(=O)NC(Cn1cncc1)C(C)(C)C)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1nnc([nH]1)c1ccccc1F)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H22FN7O/c1-18(2,3)14(10-26-9-8-20-11-26)21-17(27)23-16-22-15(24-25-16)12-6-4-5-7-13(12)19/h4-9,11,14H,10H2,1-3H3,(H3,21,22,23,24,25,27)
• InChIKey: PSVDHJPAOBUKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea
• IUPAC Traditional name: 3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea
• Synonyms: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-N'-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.45628
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9260991
• LogD (pH = 7.4): 2.1263208
• Log P: 2.1848304
• Molar Refractivity: 112.2097 cm^3
• Polarizability: 37.86983 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.17
• LOG S: -4.61
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 6