1-[(3-chlorophenyl)methyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole

• ChemBase ID: 689796
• Molecular Formular: C19H24ClN5O
• Molecular Mass: 373.87976
• Monoisotopic Mass: 373.16693809
• SMILES: n1(nc(nc1CCc1c([nH]nc1C)C)CCOC)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCc1nc(n(n1)Cc1cccc(c1)Cl)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24ClN5O/c1-13-17(14(2)23-22-13)7-8-19-21-18(9-10-26-3)24-25(19)12-15-5-4-6-16(20)11-15/h4-6,11H,7-10,12H2,1-3H3,(H,22,23)
• InChIKey: QTMZUBQKNNNWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methoxyethyl)-1,2,4-triazole
• Synonyms: 1-(3-chlorobenzyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.284348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5310056
• LogD (pH = 7.4): 3.535096
• Log P: 3.5351484
• Molar Refractivity: 116.5223 cm^3
• Polarizability: 39.077576 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -4.69
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8