N-(1H-1,2,3-benzotriazol-4-yl)-4-(2-ethylphenyl)piperazine-1-carboxamide

• ChemBase ID: 655192
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: C(=O)(N1CCN(c2c(CC)cccc2)CC1)Nc1c2nn[nH]c2ccc1
• Canonical SMILES: CCc1ccccc1N1CCN(CC1)C(=O)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C19H22N6O/c1-2-14-6-3-4-9-17(14)24-10-12-25(13-11-24)19(26)20-15-7-5-8-16-18(15)22-23-21-16/h3-9H,2,10-13H2,1H3,(H,20,26)(H,21,22,23)
• InChIKey: OQGFFNJBCSECNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-4-yl)-4-(2-ethylphenyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-4-yl)-4-(2-ethylphenyl)piperazine-1-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-4-yl-4-(2-ethylphenyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.488607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3439121
• LogD (pH = 7.4): 3.315789
• Log P: 3.349029
• Molar Refractivity: 103.582 cm^3
• Polarizability: 38.923103 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.22
• LOG S: -3.65
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3