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

• ChemBase ID: 837071
• Molecular Formular: C20H27ClN6O3
• Molecular Mass: 434.91978
• Monoisotopic Mass: 434.18331643
• SMILES: c1(nnn(c1)CCNC(=O)C(Oc1c(cc(cc1)Cl)C)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCNC(=O)C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C20H27ClN6O3/c1-14-12-16(21)4-5-18(14)30-15(2)19(28)22-6-7-27-13-17(23-24-27)20(29)26-10-8-25(3)9-11-26/h4-5,12-13,15H,6-11H2,1-3H3,(H,22,28)
• InChIKey: ATRUMMVHVJKTDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.099946
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.62593126
• LogD (pH = 7.4): 1.7094818
• Log P: 1.7761891
• Molar Refractivity: 125.5639 cm^3
• Polarizability: 43.505196 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.89
• LOG S: -3.36
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 7