3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one

• ChemBase ID: 708274
• Molecular Formular: C17H22ClN5O2
• Molecular Mass: 363.84188
• Monoisotopic Mass: 363.14620265
• SMILES: n1c(n[nH]c1CCC(=O)N1C(CN(c2ccc(cc2)OC)CC1)C)Cl
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C17H22ClN5O2/c1-12-11-22(13-3-5-14(25-2)6-4-13)9-10-23(12)16(24)8-7-15-19-17(18)21-20-15/h3-6,12H,7-11H2,1-2H3,(H,19,20,21)
• InChIKey: XNXAQOVTXUFOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
• Synonyms: 1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(4-methoxyphenyl)-2-methylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.375585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0648382
• LogD (pH = 7.4): 2.0421395
• Log P: 2.0849411
• Molar Refractivity: 98.7983 cm^3
• Polarizability: 36.778885 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -3.43
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 5