5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 427389
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C2Cc3c(C2)cccc3)CC1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)C1Cc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C24H32N4O2/c1-2-9-28-22-8-7-19(16-21(22)23(25-28)24(29)30)26-10-12-27(13-11-26)20-14-17-5-3-4-6-18(17)15-20/h3-6,19-20H,2,7-16H2,1H3,(H,29,30)
• InChIKey: GGLDBWXKAJHGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.602128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0886033
• LogD (pH = 7.4): 1.076217
• Log P: 1.090263
• Molar Refractivity: 130.4257 cm^3
• Polarizability: 45.322975 Å^3
• Polar Surface Area: 61.6 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: 2.72
• LOG S: -4.5
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5