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

• ChemBase ID: 325505
• Molecular Formular: C21H29ClN6O3
• Molecular Mass: 448.94636
• Monoisotopic Mass: 448.1989665
• SMILES: c1(nnn(c1)CCCNC(=O)C(Oc1c(cc(cc1)Cl)C)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCCNC(=O)C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C21H29ClN6O3/c1-15-13-17(22)5-6-19(15)31-16(2)20(29)23-7-4-8-28-14-18(24-25-28)21(30)27-11-9-26(3)10-12-27/h5-6,13-14,16H,4,7-12H2,1-3H3,(H,23,29)
• InChIKey: SSQZHDBCBPJCHZ-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}propanamide
• IUPAC Traditional name: 2-(4-chloro-2-methylphenoxy)-N-{3-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]propyl}propanamide
• Synonyms: 2-(4-chloro-2-methylphenoxy)-N-(3-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}propyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079242
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6854709
• LogD (pH = 7.4): 1.7693769
• Log P: 1.8361487
• Molar Refractivity: 130.4293 cm^3
• Polarizability: 45.336227 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: 2.03
• LOG S: -3.75
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 8