3-cyclopropyl-5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-1-(3-fluorophenyl)-1H-1,2,4-triazole

• ChemBase ID: 679708
• Molecular Formular: C19H22FN5O
• Molecular Mass: 355.4092832
• Monoisotopic Mass: 355.18083857
• SMILES: c1(c2n(nc(c2)C)CCOCC)nc(nn1c1cc(F)ccc1)C1CC1
• Canonical SMILES: CCOCCn1nc(cc1c1nc(nn1c1cccc(c1)F)C1CC1)C
• InChI: InChI=1S/C19H22FN5O/c1-3-26-10-9-24-17(11-13(2)22-24)19-21-18(14-7-8-14)23-25(19)16-6-4-5-15(20)12-16/h4-6,11-12,14H,3,7-10H2,1-2H3
• InChIKey: XQGSWVRKPMTDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-1-(3-fluorophenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-1-(3-fluorophenyl)-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-1-(3-fluorophenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3998475
• LogD (pH = 7.4): 3.4000406
• Log P: 3.400043
• Molar Refractivity: 120.0999 cm^3
• Polarizability: 37.715076 Å^3
• Polar Surface Area: 57.76 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: 2.8
• LOG S: -4.18
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 7