5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 539926
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCN(c3ncccc3C)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C17H18N6O/c1-12-3-2-6-18-16(12)22-7-9-23(10-8-22)17(24)13-4-5-14-15(11-13)20-21-19-14/h2-6,11H,7-10H2,1H3,(H,19,20,21)
• InChIKey: ZAYOGLKTTDYNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.227106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0677384
• LogD (pH = 7.4): 2.051251
• Log P: 1.992065
• Molar Refractivity: 92.6763 cm^3
• Polarizability: 34.84089 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -4.18
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2