2-{4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}acetamide

• ChemBase ID: 738540
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)N)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C1=CCN(CC1)CC(=O)N
• InChI: InChI=1S/C17H20N4O2/c1-23-16-5-3-2-4-15(16)21-11-14(10-19-21)13-6-8-20(9-7-13)12-17(18)22/h2-6,10-11H,7-9,12H2,1H3,(H2,18,22)
• InChIKey: LTEXVQHUAGMDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.850971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.119715415
• LogD (pH = 7.4): 0.8944051
• Log P: 0.9496079
• Molar Refractivity: 90.2014 cm^3
• Polarizability: 34.6553 Å^3
• Polar Surface Area: 73.38 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.08
• Polar Surface Area: 73.38 Å^2