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

• ChemBase ID: 861028
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: n1(ncc(c1)C)c1cc(N2CCC(Cn3nnc(c3)CCO)CC2)ncn1
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C18H24N8O/c1-14-9-21-26(10-14)18-8-17(19-13-20-18)24-5-2-15(3-6-24)11-25-12-16(4-7-27)22-23-25/h8-10,12-13,15,27H,2-7,11H2,1H3
• InChIKey: XUVOVKYLQCLSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524856
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4159913
• LogD (pH = 7.4): 1.8062656
• Log P: 1.8145366
• Molar Refractivity: 115.7733 cm^3
• Polarizability: 37.879444 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.76
• LOG S: -2.53
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 8