4-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-3-fluoropyridine

• ChemBase ID: 374925
• Molecular Formular: C18H15FN4O2
• Molecular Mass: 338.3357032
• Monoisotopic Mass: 338.11790396
• SMILES: c1(nc(nn1c1cc2c(OCCO2)cc1)C1CC1)c1c(F)cncc1
• Canonical SMILES: Fc1cnccc1c1nc(nn1c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C18H15FN4O2/c19-14-10-20-6-5-13(14)18-21-17(11-1-2-11)22-23(18)12-3-4-15-16(9-12)25-8-7-24-15/h3-6,9-11H,1-2,7-8H2
• InChIKey: OOWFTAVGJHUWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-3-fluoropyridine
• IUPAC Traditional name: 4-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-3-fluoropyridine
• Synonyms: 4-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-3-fluoropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9506738
• LogD (pH = 7.4): 2.9507804
• Log P: 2.9507816
• Molar Refractivity: 99.7359 cm^3
• Polarizability: 34.594078 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.23
• LOG S: -4.43
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3