1-[1-({1-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase ID: 660366
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: c1(nnn(c1)CC1CCN(c2cc(n3nccc3)ncn2)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCN(CC1)c1ncnc(c1)n1cccn1)O
• InChI: InChI=1S/C17H22N8O/c1-13(26)15-11-24(22-21-15)10-14-3-7-23(8-4-14)16-9-17(19-12-18-16)25-6-2-5-20-25/h2,5-6,9,11-14,26H,3-4,7-8,10H2,1H3
• InChIKey: APWHUYHLDLLWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-({1-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 1-[1-({1-[6-(pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]ethanol
• Synonyms: 1-[1-({1-[6-(1H-pyrazol-1-yl)-4-pyrimidinyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.818934
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2828848
• LogD (pH = 7.4): 1.62606
• Log P: 1.6328667
• Molar Refractivity: 110.5266 cm^3
• Polarizability: 36.191666 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.8
• LOG S: -2.47
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 5