1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-5-(pyrrolidin-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 828041
• Molecular Formular: C17H17ClFN5S
• Molecular Mass: 377.8667832
• Monoisotopic Mass: 377.08772247
• SMILES: n1c(nn(c1C1CNCC1)Cc1c(Cl)cccc1F)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nc(n(n1)Cc1c(F)cccc1Cl)C1CCNC1
• InChI: InChI=1S/C17H17ClFN5S/c1-10-21-15(9-25-10)16-22-17(11-5-6-20-7-11)24(23-16)8-12-13(18)3-2-4-14(12)19/h2-4,9,11,20H,5-8H2,1H3
• InChIKey: BKEBQKBQPOTCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-5-(pyrrolidin-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-5-(pyrrolidin-3-yl)-1,2,4-triazole
• Synonyms: 1-(2-chloro-6-fluorobenzyl)-3-(2-methyl-1,3-thiazol-4-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23579882
• LogD (pH = 7.4): 0.68651956
• Log P: 3.5947206
• Molar Refractivity: 118.5748 cm^3
• Polarizability: 37.11751 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.09
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4