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

• ChemBase ID: 726467
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCNC(=O)C)c1ncccc1C
• Canonical SMILES: CC(=O)NCCN1CCC(=CC1)c1cnn(c1)c1ncccc1C
• InChI: InChI=1S/C18H23N5O/c1-14-4-3-7-20-18(14)23-13-17(12-21-23)16-5-9-22(10-6-16)11-8-19-15(2)24/h3-5,7,12-13H,6,8-11H2,1-2H3,(H,19,24)
• InChIKey: HSNXVAXSGVNMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5115591
• LogD (pH = 7.4): 1.065286
• Log P: 1.3483077
• Molar Refractivity: 96.4228 cm^3
• Polarizability: 36.01347 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.41
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5