N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-(pyridin-3-yl)propanamide

• ChemBase ID: 334309
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)CCc1cnccc1)C
• Canonical SMILES: CN(C(=O)CCc1cccnc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H22N4O/c1-12-15(13(2)19-18-12)8-10-20(3)16(21)7-6-14-5-4-9-17-11-14/h4-5,9,11H,6-8,10H2,1-3H3,(H,18,19)
• InChIKey: QGJRYIFBFYIADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-(pyridin-3-yl)propanamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0312452
• LogD (pH = 7.4): 1.1251845
• Log P: 1.1265497
• Molar Refractivity: 84.2215 cm^3
• Polarizability: 31.609083 Å^3
• Polar Surface Area: 61.88 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: 1.2
• LOG S: -1.01
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6