5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 457956
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C(=O)C(C)(C)C)CC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCN(CC1)C(=O)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C20H30N4O3/c1-5-8-24-16-7-6-14(13-15(16)17(21-24)18(25)26)22-9-11-23(12-10-22)19(27)20(2,3)4/h5,14H,1,6-13H2,2-4H3,(H,25,26)
• InChIKey: XKQKWKPZDHCCQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-allyl-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9286
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12286342
• LogD (pH = 7.4): -0.52786666
• Log P: -0.11678343
• Molar Refractivity: 115.942 cm^3
• Polarizability: 39.839 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -3.36
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5