N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]cyclopropanecarboxamide

• ChemBase ID: 774885
• Molecular Formular: C15H17FN4OS
• Molecular Mass: 320.3850832
• Monoisotopic Mass: 320.1107104
• SMILES: n1(c(nnc1CNC(=O)C1CC1)SCc1ccc(F)cc1)C
• Canonical SMILES: O=C(C1CC1)NCc1nnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C15H17FN4OS/c1-20-13(8-17-14(21)11-4-5-11)18-19-15(20)22-9-10-2-6-12(16)7-3-10/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,21)
• InChIKey: NDNBMEOXIOLPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropanecarboxamide
• Synonyms: N-({5-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.918724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.991413
• LogD (pH = 7.4): 1.9914407
• Log P: 1.9914422
• Molar Refractivity: 85.8795 cm^3
• Polarizability: 31.922308 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -4.64
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6