N-(1-{1-[2-(1H-pyrazol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)benzamide

• ChemBase ID: 376581
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: C1(=CCCN(C1)CCn1nccc1)C(NC(=O)c1ccccc1)C
• Canonical SMILES: CC(C1=CCCN(C1)CCn1cccn1)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-16(21-19(24)17-7-3-2-4-8-17)18-9-5-11-22(15-18)13-14-23-12-6-10-20-23/h2-4,6-10,12,16H,5,11,13-15H2,1H3,(H,21,24)
• InChIKey: PNJVHGREGWFONZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(1H-pyrazol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)benzamide
• IUPAC Traditional name: N-(1-{1-[2-(pyrazol-1-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)benzamide
• Synonyms: N-(1-{1-[2-(1H-pyrazol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.110647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6928852
• LogD (pH = 7.4): 1.0797595
• Log P: 2.0094068
• Molar Refractivity: 108.3324 cm^3
• Polarizability: 36.61466 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -3.68
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6