4-(5-methyl-1H-indazole-3-carbonyl)piperazine-2-carboxylic acid

• ChemBase ID: 636593
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C14H16N4O3/c1-8-2-3-10-9(6-8)12(17-16-10)13(19)18-5-4-15-11(7-18)14(20)21/h2-3,6,11,15H,4-5,7H2,1H3,(H,16,17)(H,20,21)
• InChIKey: RVJCZZVQFGQHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3444369
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8157501
• LogD (pH = 7.4): -1.9344225
• Log P: -1.8145782
• Molar Refractivity: 76.1994 cm^3
• Polarizability: 29.783314 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.57
• LOG S: -4.2
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 2