1-{4-[1-(2-methoxyethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}butan-2-ol

• ChemBase ID: 570154
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: c1(cn(nc1)CC(O)CC)C1=CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(=CC1)c1cnn(c1)CC(CC)O
• InChI: InChI=1S/C15H25N3O2/c1-3-15(19)12-18-11-14(10-16-18)13-4-6-17(7-5-13)8-9-20-2/h4,10-11,15,19H,3,5-9,12H2,1-2H3
• InChIKey: ZMMSZINEALESAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(2-methoxyethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}butan-2-ol
• IUPAC Traditional name: 1-{4-[1-(2-methoxyethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl}butan-2-ol
• Synonyms: 1-{4-[1-(2-methoxyethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5022898
• LogD (pH = 7.4): 0.26358122
• Log P: 0.98029995
• Molar Refractivity: 92.6517 cm^3
• Polarizability: 31.09438 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -0.96
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7