4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 848758
• Molecular Formular: C11H16N4O3
• Molecular Mass: 252.26974
• Monoisotopic Mass: 252.12224039
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1c[nH]nc1C(=O)O)C
• InChI: InChI=1S/C11H16N4O3/c1-7-4-12-9(16)2-3-15(7)6-8-5-13-14-10(8)11(17)18/h5,7H,2-4,6H2,1H3,(H,12,16)(H,13,14)(H,17,18)
• InChIKey: WTKPIGADJLGYJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7535577
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.090067
• LogD (pH = 7.4): -3.1815238
• Log P: -3.090525
• Molar Refractivity: 65.125 cm^3
• Polarizability: 24.466764 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.83
• LOG S: -0.79
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3