4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-(1H-pyrazole-3-carbonyl)piperidine

• ChemBase ID: 485472
• Molecular Formular: C13H18N6O2
• Molecular Mass: 290.32102
• Monoisotopic Mass: 290.14912385
• SMILES: n1n(cc(n1)COC)C1CCN(C(=O)c2n[nH]cc2)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C13H18N6O2/c1-21-9-10-8-19(17-15-10)11-3-6-18(7-4-11)13(20)12-2-5-14-16-12/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,14,16)
• InChIKey: NRIPWZKGQNELFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
• Synonyms: 4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-(1H-pyrazol-3-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.322089
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22462149
• LogD (pH = 7.4): -0.22512762
• Log P: -0.22461212
• Molar Refractivity: 88.0715 cm^3
• Polarizability: 28.44751 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.54
• LOG S: -1.31
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 4