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

• ChemBase ID: 852429
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)C1=CCN(CCC(=O)N)CC1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)C1=CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C19H24N4O2/c1-25-18-4-2-15(3-5-18)13-23-14-17(12-21-23)16-6-9-22(10-7-16)11-8-19(20)24/h2-6,12,14H,7-11,13H2,1H3,(H2,20,24)
• InChIKey: LBZKTFPFOKZZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.07314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5390863
• LogD (pH = 7.4): 0.22587612
• Log P: 1.2531353
• Molar Refractivity: 110.0551 cm^3
• Polarizability: 37.576057 Å^3
• Polar Surface Area: 73.38 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: 1.51
• LOG S: -2.97
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 7