N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase ID: 388443
• Molecular Formular: C17H18ClN5O3
• Molecular Mass: 375.80952
• Monoisotopic Mass: 375.10981714
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)CCC1C(=O)NC(=O)N1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1ccccc1Cl)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H18ClN5O3/c1-10-8-19-23(9-11-4-2-3-5-12(11)18)15(10)21-14(24)7-6-13-16(25)22-17(26)20-13/h2-5,8,13H,6-7,9H2,1H3,(H,21,24)(H2,20,22,25,26)
• InChIKey: GYAXXVLOYZIMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC Traditional name: N-{2-[(2-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• Synonyms: N-[1-(2-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.633699
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5586928
• LogD (pH = 7.4): 1.5562851
• Log P: 1.5587852
• Molar Refractivity: 107.223 cm^3
• Polarizability: 36.177635 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.08
• LOG S: -3.18
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6