1-(3-methylpyridin-2-yl)-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine

• ChemBase ID: 694664
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cncn1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H20N6O/c1-15-5-4-8-21-18(15)23-9-11-24(12-10-23)19(26)16-6-2-3-7-17(16)25-14-20-13-22-25/h2-8,13-14H,9-12H2,1H3
• InChIKey: GPNDFXOMJMJISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-2-yl)-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-(3-methylpyridin-2-yl)-4-[2-(1,2,4-triazol-1-yl)benzoyl]piperazine
• Synonyms: 1-(3-methyl-2-pyridinyl)-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1397382
• LogD (pH = 7.4): 2.1839151
• Log P: 2.2989833
• Molar Refractivity: 102.212 cm^3
• Polarizability: 37.596752 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.29
• LOG S: -3.3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3