4-[(4-{4-[(2-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 433454
• Molecular Formular: C21H25N5O4
• Molecular Mass: 411.4543
• Monoisotopic Mass: 411.19065431
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(C)cccc1)C1CCN(Cc2c(n[nH]c2)C(=O)O)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1C)C1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C21H25N5O4/c1-13-4-2-3-5-14(13)10-21(19(29)23-20(30)24-21)16-6-8-26(9-7-16)12-15-11-22-25-17(15)18(27)28/h2-5,11,16H,6-10,12H2,1H3,(H,22,25)(H,27,28)(H2,23,24,29,30)
• InChIKey: WSOJHDZLAPXYLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{4-[(2-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-[(4-{4-[(2-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-({4-[4-(2-methylbenzyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8204784
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.80640364
• LogD (pH = 7.4): -0.8674879
• Log P: -0.8074333
• Molar Refractivity: 110.6182 cm^3
• Polarizability: 41.792408 Å^3
• Polar Surface Area: 127.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 1.18
• LOG S: -3.21
• Polar Surface Area: 127.42 Å^2
• Rotatable Bonds: 6