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

• ChemBase ID: 716498
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)NCC2OCCC2)CC1)c1ncccc1
• Canonical SMILES: O=C(CN1CCC(=CC1)c1cnn(c1)c1ccccn1)NCC1CCCO1
• InChI: InChI=1S/C20H25N5O2/c26-20(22-13-18-4-3-11-27-18)15-24-9-6-16(7-10-24)17-12-23-25(14-17)19-5-1-2-8-21-19/h1-2,5-6,8,12,14,18H,3-4,7,9-11,13,15H2,(H,22,26)
• InChIKey: GVPFNGCZLBWJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.265171
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.09739842
• LogD (pH = 7.4): 1.0762167
• Log P: 1.1263294
• Molar Refractivity: 105.0462 cm^3
• Polarizability: 39.74181 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.73
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6