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

• ChemBase ID: 410249
• Molecular Formular: C20H24FN5
• Molecular Mass: 353.4364632
• Monoisotopic Mass: 353.20157401
• SMILES: c1(c2n(nc(c2)C(C)C)CC)nc(nn1Cc1ccc(F)cc1)C1CC1
• Canonical SMILES: CCn1nc(cc1c1nc(nn1Cc1ccc(cc1)F)C1CC1)C(C)C
• InChI: InChI=1S/C20H24FN5/c1-4-25-18(11-17(23-25)13(2)3)20-22-19(15-7-8-15)24-26(20)12-14-5-9-16(21)10-6-14/h5-6,9-11,13,15H,4,7-8,12H2,1-3H3
• InChIKey: MHWUUFXEMADPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-(2-ethyl-5-isopropylpyrazol-3-yl)-1-[(4-fluorophenyl)methyl]-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)-1-(4-fluorobenzyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.778859
• LogD (pH = 7.4): 4.7790036
• Log P: 4.7790055
• Molar Refractivity: 133.4121 cm^3
• Polarizability: 38.100204 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -4.56
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6