1-propyl-5-(4-propylpiperazin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 340219
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)CCC)CCC)C(=O)O
• Canonical SMILES: CCCN1CCN(CC1)C1CCc2c(C1)c(nn2CCC)C(=O)O
• InChI: InChI=1S/C18H30N4O2/c1-3-7-20-9-11-21(12-10-20)14-5-6-16-15(13-14)17(18(23)24)19-22(16)8-4-2/h14H,3-13H2,1-2H3,(H,23,24)
• InChIKey: HUFDLIKKGAWKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-5-(4-propylpiperazin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-propyl-5-(4-propylpiperazin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-propyl-5-(4-propylpiperazin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5378232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14442578
• LogD (pH = 7.4): -0.1596274
• Log P: -0.14308931
• Molar Refractivity: 107.3509 cm^3
• Polarizability: 36.619545 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -2.93
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6