1-(4-fluorophenyl)-2,2-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}cyclopropane-1-carboxamide

• ChemBase ID: 572556
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1c(n2ncnc2)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C21H21FN4O/c1-20(2)12-21(20,16-7-9-17(22)10-8-16)19(27)24-11-15-5-3-4-6-18(15)26-14-23-13-25-26/h3-10,13-14H,11-12H2,1-2H3,(H,24,27)
• InChIKey: FFJWYIXKWNXOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2,2-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-fluorophenyl)-2,2-dimethyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}cyclopropane-1-carboxamide
• Synonyms: 1-(4-fluorophenyl)-2,2-dimethyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.130394 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.549136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5164452
• LogD (pH = 7.4): 3.516541
• Log P: 3.5165424
• Molar Refractivity: 102.7463 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.36