N-[1-methyl-3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrazol-5-yl]-2-phenylbutanamide

• ChemBase ID: 496988
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(cc(nn1C)C1=CCCN(C1)C)NC(=O)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1ccccc1)C(=O)Nc1cc(nn1C)C1=CCCN(C1)C
• InChI: InChI=1S/C20H26N4O/c1-4-17(15-9-6-5-7-10-15)20(25)21-19-13-18(22-24(19)3)16-11-8-12-23(2)14-16/h5-7,9-11,13,17H,4,8,12,14H2,1-3H3,(H,21,25)
• InChIKey: WHIBAKNLKWMORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.294051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1368065
• LogD (pH = 7.4): 2.840622
• Log P: 3.3130264
• Molar Refractivity: 114.0148 cm^3
• Polarizability: 38.7401 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.86
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5