1-butyl-5-[1-(2-fluorophenyl)cyclopropyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 340481
• Molecular Formular: C18H21FN6
• Molecular Mass: 340.3979432
• Monoisotopic Mass: 340.18117292
• SMILES: C1(c2nc(nn2CCCC)Cn2ncnc2)(CC1)c1c(F)cccc1
• Canonical SMILES: CCCCn1nc(nc1C1(CC1)c1ccccc1F)Cn1cncn1
• InChI: InChI=1S/C18H21FN6/c1-2-3-10-25-17(22-16(23-25)11-24-13-20-12-21-24)18(8-9-18)14-6-4-5-7-15(14)19/h4-7,12-13H,2-3,8-11H2,1H3
• InChIKey: PWWYODWGZLJVTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-5-[1-(2-fluorophenyl)cyclopropyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-butyl-5-[1-(2-fluorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-butyl-5-[1-(2-fluorophenyl)cyclopropyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.536434
• LogD (pH = 7.4): 3.5366845
• Log P: 3.5366876
• Molar Refractivity: 127.3566 cm^3
• Polarizability: 34.814537 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -3.67
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 7