2-(4-chloro-2-methylphenoxy)-N-{3-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}acetamide

• ChemBase ID: 840027
• Molecular Formular: C20H27ClN6O3
• Molecular Mass: 434.91978
• Monoisotopic Mass: 434.18331643
• SMILES: c1(nnn(c1)CCCNC(=O)COc1c(cc(cc1)Cl)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCCNC(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C20H27ClN6O3/c1-15-12-16(21)4-5-18(15)30-14-19(28)22-6-3-7-27-13-17(23-24-27)20(29)26-10-8-25(2)9-11-26/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,22,28)
• InChIKey: SVNIRPUQTZIKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-methylphenoxy)-N-{3-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}acetamide
• IUPAC Traditional name: 2-(4-chloro-2-methylphenoxy)-N-{3-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]propyl}acetamide
• Synonyms: 2-(4-chloro-2-methylphenoxy)-N-(3-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}propyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064616
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.11670666
• LogD (pH = 7.4): 1.2006127
• Log P: 1.2673845
• Molar Refractivity: 125.9354 cm^3
• Polarizability: 43.505333 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.8
• LOG S: -3.5
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 8