1-methyl-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperazine-2-carboxylic acid

• ChemBase ID: 655718
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: c1(C(=O)N2CC(N(CC2)C)C(=O)O)cc(n[nH]1)c1ccncc1
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C15H17N5O3/c1-19-6-7-20(9-13(19)15(22)23)14(21)12-8-11(17-18-12)10-2-4-16-5-3-10/h2-5,8,13H,6-7,9H2,1H3,(H,17,18)(H,22,23)
• InChIKey: XRAKXSCMWBMZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid
• Synonyms: 1-methyl-4-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1175103
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.839529
• LogD (pH = 7.4): -3.1031706
• Log P: -2.8452246
• Molar Refractivity: 82.982 cm^3
• Polarizability: 32.41141 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.52
• LOG S: -3.58
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 3