2-(1-methyl-1H-pyrazol-3-yl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase ID: 535397
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: N1(C(=O)c2[nH]nnc2)C(c2nn(cc2)C)CCCC1
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1C(=O)c1[nH]nnc1
• InChI: InChI=1S/C12H16N6O/c1-17-7-5-9(15-17)11-4-2-3-6-18(11)12(19)10-8-13-16-14-10/h5,7-8,11H,2-4,6H2,1H3,(H,13,14,16)
• InChIKey: VPFQIRYNJRRMMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-3-yl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine
• IUPAC Traditional name: 2-(1-methylpyrazol-3-yl)-1-(3H-1,2,3-triazole-4-carbonyl)piperidine
• Synonyms: 2-(1-methyl-1H-pyrazol-3-yl)-1-(1H-1,2,3-triazol-5-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1219053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3201512
• LogD (pH = 7.4): -0.7242472
• Log P: 0.410675
• Molar Refractivity: 81.7328 cm^3
• Polarizability: 25.806704 Å^3
• Polar Surface Area: 79.7 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: -1.03
• LOG S: -1.53
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2