N-(2-methylphenyl)-3-oxo-3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide

• ChemBase ID: 484061
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C(=O)(N1C(Cn2nccc2)CCC1)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C18H22N4O2/c1-14-6-2-3-8-16(14)20-17(23)12-18(24)22-11-4-7-15(22)13-21-10-5-9-19-21/h2-3,5-6,8-10,15H,4,7,11-13H2,1H3,(H,20,23)
• InChIKey: BLSIZKSQRAXAKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-3-oxo-3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
• IUPAC Traditional name: N-(2-methylphenyl)-3-oxo-3-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
• Synonyms: N-(2-methylphenyl)-3-oxo-3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.126129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9520292
• LogD (pH = 7.4): 1.9521586
• Log P: 1.952161
• Molar Refractivity: 104.1255 cm^3
• Polarizability: 34.91112 Å^3
• Polar Surface Area: 67.23 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: 1.19
• LOG S: -2.6
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5