4-(2-chloro-6-fluoro-3-methylphenyl)-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-1,2,3-triazole

• ChemBase ID: 515825
• Molecular Formular: C16H17ClFN5
• Molecular Mass: 333.7910832
• Monoisotopic Mass: 333.11565147
• SMILES: c1(c2c(c(ccc2F)C)Cl)nnn(c1)CCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCCn1nnc(c1)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C16H17ClFN5/c1-11-8-19-22(9-11)6-3-7-23-10-14(20-21-23)15-13(18)5-4-12(2)16(15)17/h4-5,8-10H,3,6-7H2,1-2H3
• InChIKey: ZQKLZLNGHWTOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-6-fluoro-3-methylphenyl)-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(2-chloro-6-fluoro-3-methylphenyl)-1-[3-(4-methylpyrazol-1-yl)propyl]-1,2,3-triazole
• Synonyms: 4-(2-chloro-6-fluoro-3-methylphenyl)-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.116311
• LogD (pH = 7.4): 4.116434
• Log P: 4.116436
• Molar Refractivity: 111.044 cm^3
• Polarizability: 34.0687 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -4.46
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5