N-(oxolan-2-ylmethyl)-2-[4-(1-phenyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide

• ChemBase ID: 425151
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)NCC2OCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(=CC1)c1cnn(c1)c1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C21H26N4O2/c26-21(22-14-20-7-4-12-27-20)16-24-10-8-17(9-11-24)18-13-23-25(15-18)19-5-2-1-3-6-19/h1-3,5-6,8,13,15,20H,4,7,9-12,14,16H2,(H,22,26)
• InChIKey: YTBJSOFXZROCGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-2-[4-(1-phenyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• Synonyms: 2-[4-(1-phenyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.273968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71149474
• LogD (pH = 7.4): 1.6983091
• Log P: 1.7495443
• Molar Refractivity: 106.8896 cm^3
• Polarizability: 41.30828 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.31
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6