4-tert-butyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}benzamide

• ChemBase ID: 522338
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: c1(nnn(c1)CCNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCNC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H30N6O2/c1-21(2,3)17-7-5-16(6-8-17)19(28)22-9-10-27-15-18(23-24-27)20(29)26-13-11-25(4)12-14-26/h5-8,15H,9-14H2,1-4H3,(H,22,28)
• InChIKey: IQOWOOOJUUDNCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.141217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8220279
• LogD (pH = 7.4): 1.9055787
• Log P: 1.9722859
• Molar Refractivity: 124.5983 cm^3
• Polarizability: 42.520058 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.93
• LOG S: -4.18
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6