1-(4-fluorophenyl)-2,2-dimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)cyclopropane-1-carboxamide

• ChemBase ID: 390445
• Molecular Formular: C19H24FN3OS
• Molecular Mass: 361.4767632
• Monoisotopic Mass: 361.16241162
• SMILES: C1(C(C1)(C)C)(C(=O)NCCSCc1c(nc[nH]1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C19H24FN3OS/c1-13-16(23-12-22-13)10-25-9-8-21-17(24)19(11-18(19,2)3)14-4-6-15(20)7-5-14/h4-7,12H,8-11H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: UUGSDAGJJXASHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2,2-dimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-fluorophenyl)-2,2-dimethyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)cyclopropane-1-carboxamide
• Synonyms: 1-(4-fluorophenyl)-2,2-dimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079886
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8040531
• LogD (pH = 7.4): 2.5334375
• Log P: 2.5828285
• Molar Refractivity: 99.9634 cm^3
• Polarizability: 38.275467 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.26
• LOG S: -3.77
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7